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ANALYTICONDISCOVERY-ZINC03840430

 MMsINC code: MMs00027232
Type: Neutral
Formula: C25H22ClN3O3S
SMILES:   Clc1ccc(cc1)-c1cc2c(NC(=O)C3N(CCC(NC(=O)Cc4sccc4)C3)C2=O)cc1
InChI:   InChI=1/C25H22ClN3O3S/c26-17-6-3-15(4-7-17)16-5-8-21-20(12-16)25(32)29-10-9-18(13-22(29)24(31)28-21)27-23(30)14-19-2-1-11-33-19/h1-8,11-12,18,22H,9-10,13-14H2,(H,27,30)(H,28,31)/t18-,22-/m0/s1

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Potential Energy
Epot(MMFF94)=125.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.988 g/mol  logS: -7.29761  SlogP: 4.35267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307399  Sterimol/B1: 2.94969  Sterimol/B2: 4.21187  Sterimol/B3: 4.73871
  Sterimol/B4: 5.06079  Sterimol/L: 23.8086 
 
 Surface and Volume Properties
  Accessible surface: 745.279  Positive charged surface: 371.375  Negative charged surface: 361.39  Volume: 427
  Hydrophobic surface: 619.2  Hydrophilic surface: 126.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.