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CHEMSTAR-ZINC04089552

 MMsINC code: MMs01101373
Type: Neutral
Formula: C24H23ClN2O3S
SMILES:   Clc1ccc(Oc2ccc(NC(=S)NC(=O)c3ccc(OCCCC)cc3)cc2)cc1
InChI:   InChI=1/C24H23ClN2O3S/c1-2-3-16-29-20-10-4-17(5-11-20)23(28)27-24(31)26-19-8-14-22(15-9-19)30-21-12-6-18(25)7-13-21/h4-15H,2-3,16H2,1H3,(H2,26,27,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.978 g/mol  logS: -8.42994  SlogP: 6.438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211106  Sterimol/B1: 3.38267  Sterimol/B2: 3.72552  Sterimol/B3: 4.5613
  Sterimol/B4: 5.61847  Sterimol/L: 25.4414 
 
 Surface and Volume Properties
  Accessible surface: 773.281  Positive charged surface: 423.75  Negative charged surface: 349.531  Volume: 423.625
  Hydrophobic surface: 637.564  Hydrophilic surface: 135.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.