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ENAMINE-ZINC06787266

 MMsINC code: MMs01697158
Type: Neutral
Formula: C16H13ClN2O4S
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)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.809 g/mol  logS: -4.40718  SlogP: 2.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201643  Sterimol/B1: 2.65396  Sterimol/B2: 5.9838  Sterimol/B3: 6.44077
  Sterimol/B4: 6.55459  Sterimol/L: 14.3499 
 
 Surface and Volume Properties
  Accessible surface: 569.151  Positive charged surface: 243.808  Negative charged surface: 325.343  Volume: 301
  Hydrophobic surface: 388.153  Hydrophilic surface: 180.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01697159
ENAMINE-ZINC06787266