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PUBCHEM-ZINC02940753

 MMsINC code: MMs02963533
Type: Neutral
Formula: C17H15ClN4O3S
SMILES:   Clc1cc(NC(=O)CNC(=O)CN2C=Nc3sc(cc3C2=O)C)ccc1
InChI:   InChI=1/C17H15ClN4O3S/c1-10-5-13-16(26-10)20-9-22(17(13)25)8-15(24)19-7-14(23)21-12-4-2-3-11(18)6-12/h2-6,9H,7-8H2,1H3,(H,19,24)(H,21,23)

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Potential Energy
Epot(MMFF94)=67.9988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.851 g/mol  logS: -5.16343  SlogP: 2.58042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255597  Sterimol/B1: 3.08399  Sterimol/B2: 3.18102  Sterimol/B3: 3.61415
  Sterimol/B4: 5.95204  Sterimol/L: 21.4088 
 
 Surface and Volume Properties
  Accessible surface: 642.57  Positive charged surface: 333.705  Negative charged surface: 308.865  Volume: 333.625
  Hydrophobic surface: 473.007  Hydrophilic surface: 169.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.