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ASINEX-ZINC00852459

 MMsINC code: MMs00193157
Type: Neutral
Formula: C18H16ClN3O2S
SMILES:   Clc1ccccc1-c1oc(SCC(=O)Nc2cc(C)c(cc2)C)nn1
InChI:   InChI=1/C18H16ClN3O2S/c1-11-7-8-13(9-12(11)2)20-16(23)10-25-18-22-21-17(24-18)14-5-3-4-6-15(14)19/h3-9H,10H2,1-2H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.864 g/mol  logS: -8.65361  SlogP: 4.73764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00870087  Sterimol/B1: 2.55091  Sterimol/B2: 3.04217  Sterimol/B3: 3.35322
  Sterimol/B4: 4.94702  Sterimol/L: 21.4104 
 
 Surface and Volume Properties
  Accessible surface: 637.408  Positive charged surface: 322.669  Negative charged surface: 314.738  Volume: 332.125
  Hydrophobic surface: 497.095  Hydrophilic surface: 140.313
 
 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.