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SPECS-ZINC04631266

 MMsINC code: MMs03940045
Type: Neutral
Formula: C17H15ClN4O3S
SMILES:   Clc1ccc(S(=O)(=O)N\N=C/c2c[nH]nc2-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C17H15ClN4O3S/c1-25-15-6-2-12(3-7-15)17-13(10-19-21-17)11-20-22-26(23,24)16-8-4-14(18)5-9-16/h2-11,22H,1H3,(H,19,21)/b20-11-

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Potential Energy
Epot(MMFF94)=132.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.851 g/mol  logS: -5.12853  SlogP: 3.0511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596707  Sterimol/B1: 2.5856  Sterimol/B2: 4.16049  Sterimol/B3: 4.86502
  Sterimol/B4: 7.90586  Sterimol/L: 17.5557 
 
 Surface and Volume Properties
  Accessible surface: 623.641  Positive charged surface: 314.763  Negative charged surface: 308.878  Volume: 331.875
  Hydrophobic surface: 430.057  Hydrophilic surface: 193.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.