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CHEMBRIDGE-ZINC04561786

 MMsINC code: MMs00771740
Type: Neutral
Formula: C16H15ClN4O4S
SMILES:   Clc1cc([N+](=O)[O-])ccc1N1CCN(CC1)C(=S)NC(=O)c1occc1
InChI:   InChI=1/C16H15ClN4O4S/c17-12-10-11(21(23)24)3-4-13(12)19-5-7-20(8-6-19)16(26)18-15(22)14-2-1-9-25-14/h1-4,9-10H,5-8H2,(H,18,22,26)

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Potential Energy
Epot(MMFF94)=171.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.839 g/mol  logS: -6.27213  SlogP: 2.6781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594226  Sterimol/B1: 3.15552  Sterimol/B2: 3.5926  Sterimol/B3: 5.01148
  Sterimol/B4: 6.53361  Sterimol/L: 19.3919 
 
 Surface and Volume Properties
  Accessible surface: 607.069  Positive charged surface: 280.24  Negative charged surface: 326.829  Volume: 328.25
  Hydrophobic surface: 413.879  Hydrophilic surface: 193.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.