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COMGENEX-ZINC04454898

 MMsINC code: MMs01139524
Type: Neutral
Formula: C18H21Cl2N3O2S
SMILES:   Clc1cc(ccc1Cl)C(=O)N(CCC(C)C)CC(=O)Nc1sc(cn1)C
InChI:   InChI=1/C18H21Cl2N3O2S/c1-11(2)6-7-23(10-16(24)22-18-21-9-12(3)26-18)17(25)13-4-5-14(19)15(20)8-13/h4-5,8-9,11H,6-7,10H2,1-3H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=143.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.357 g/mol  logS: -6.23421  SlogP: 4.88532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761088  Sterimol/B1: 2.29734  Sterimol/B2: 3.2956  Sterimol/B3: 3.81035
  Sterimol/B4: 10.899  Sterimol/L: 16.4857 
 
 Surface and Volume Properties
  Accessible surface: 655.299  Positive charged surface: 355.582  Negative charged surface: 299.717  Volume: 365
  Hydrophobic surface: 541.487  Hydrophilic surface: 113.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.