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ENAMINE-ZINC06787266

 MMsINC code: MMs01697159
Type: Ionized
Formula: C16H12ClN2O4S-
SMILES:   Clc1ccc(cc1)C(NC1=NS(=O)(=O)c2c1cccc2)CC(=O)[O-]
InChI:   InChI=1/C16H13ClN2O4S/c17-11-7-5-10(6-8-11)13(9-15(20)21)18-16-12-3-1-2-4-14(12)24(22,23)19-16/h1-8,13H,9H2,(H,18,19)(H,20,21)/p-1/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.801 g/mol  logS: -4.66763  SlogP: 1.3553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121118  Sterimol/B1: 3.52781  Sterimol/B2: 4.75694  Sterimol/B3: 5.85954
  Sterimol/B4: 6.26333  Sterimol/L: 14.2337 
 
 Surface and Volume Properties
  Accessible surface: 547.643  Positive charged surface: 223.596  Negative charged surface: 324.047  Volume: 299.375
  Hydrophobic surface: 377.065  Hydrophilic surface: 170.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01697158
ENAMINE-ZINC06787266