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CHEMBRIDGE-ZINC01201862

 MMsINC code: MMs00686861
Type: Neutral
Formula: C18H13ClN2O2S
SMILES:   Clc1sc(cc1)C(=O)Nc1c2c3c(ccc2)C(=O)N(c3cc1)CC
InChI:   InChI=1/C18H13ClN2O2S/c1-2-21-13-7-6-12(20-17(22)14-8-9-15(19)24-14)10-4-3-5-11(16(10)13)18(21)23/h3-9H,2H2,1H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.833 g/mol  logS: -6.63068  SlogP: 4.7871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233646  Sterimol/B1: 2.18859  Sterimol/B2: 2.31574  Sterimol/B3: 3.58507
  Sterimol/B4: 7.81727  Sterimol/L: 17.2312 
 
 Surface and Volume Properties
  Accessible surface: 570.209  Positive charged surface: 256.711  Negative charged surface: 303.319  Volume: 309.875
  Hydrophobic surface: 471.885  Hydrophilic surface: 98.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.