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MAYBRIDGE-ZINC01041410

 MMsINC code: MMs02154209
Type: Neutral
Formula: C17H14ClNO2S2
SMILES:   Clc1ccc(cc1)CCN1C(=O)/C(/SC1=S)=C\c1oc(cc1)C
InChI:   InChI=1/C17H14ClNO2S2/c1-11-2-7-14(21-11)10-15-16(20)19(17(22)23-15)9-8-12-3-5-13(18)6-4-12/h2-7,10H,8-9H2,1H3/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.889 g/mol  logS: -6.86657  SlogP: 4.68529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197959  Sterimol/B1: 2.15433  Sterimol/B2: 2.71838  Sterimol/B3: 2.86074
  Sterimol/B4: 9.59166  Sterimol/L: 16.5063 
 
 Surface and Volume Properties
  Accessible surface: 586.202  Positive charged surface: 251.273  Negative charged surface: 334.929  Volume: 319
  Hydrophobic surface: 464.523  Hydrophilic surface: 121.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.