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ANALYTICONDISCOVERY-ZINC03839523

 MMsINC code: MMs00026628
Type: Neutral
Formula: C25H22ClN3O4S
SMILES:   Clc1cc(-c2cc3c(NC(=O)C4N(CCC4NC(=O)Cc4sccc4)C3=O)cc2)c(OC)cc
1
InChI:   InChI=1/C25H22ClN3O4S/c1-33-21-7-5-15(26)12-17(21)14-4-6-19-18(11-14)25(32)29-9-8-20(23(29)24(31)28-19)27-22(30)13-16-3-2-10-34-16/h2-7,10-12,20,23H,8-9,13H2,1H3,(H,27,30)(H,28,31)/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.987 g/mol  logS: -7.14622  SlogP: 3.97117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060979  Sterimol/B1: 2.2627  Sterimol/B2: 3.6221  Sterimol/B3: 5.20549
  Sterimol/B4: 8.87576  Sterimol/L: 22.1045 
 
 Surface and Volume Properties
  Accessible surface: 770.617  Positive charged surface: 432.694  Negative charged surface: 333.209  Volume: 438.125
  Hydrophobic surface: 643.972  Hydrophilic surface: 126.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.