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ASINEX-ZINC05019548

 MMsINC code: MMs00437793
Type: Ionized
Formula: C12H9ClNO2S-
SMILES:   Clc1ccc(cc1NCc1sccc1)C(=O)[O-]
InChI:   InChI=1/C12H10ClNO2S/c13-10-4-3-8(12(15)16)6-11(10)14-7-9-2-1-5-17-9/h1-6,14H,7H2,(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.728 g/mol  logS: -3.72005  SlogP: 2.6435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460971  Sterimol/B1: 2.82272  Sterimol/B2: 4.41975  Sterimol/B3: 4.76205
  Sterimol/B4: 5.30442  Sterimol/L: 14.5089 
 
 Surface and Volume Properties
  Accessible surface: 467.129  Positive charged surface: 178.485  Negative charged surface: 288.644  Volume: 230
  Hydrophobic surface: 366.344  Hydrophilic surface: 100.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00437792
ASINEX-ZINC05019548