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CHEMBRIDGE-ZINC01181369

 MMsINC code: MMs00682252
Type: Neutral
Formula: C20H17ClN4O4S
SMILES:   Clc1cc(N2CCN(CC2)C=2S\C(=C\c3cc([N+](=O)[O-])c(O)cc3)\C(=O)N
=2)ccc1
InChI:   InChI=1/C20H17ClN4O4S/c21-14-2-1-3-15(12-14)23-6-8-24(9-7-23)20-22-19(27)18(30-20)11-13-4-5-17(26)16(10-13)25(28)29/h1-5,10-12,26H,6-9H2/b18-11-

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Potential Energy
Epot(MMFF94)=188.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.899 g/mol  logS: -6.1126  SlogP: 3.7463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445332  Sterimol/B1: 3.27235  Sterimol/B2: 3.64213  Sterimol/B3: 4.37445
  Sterimol/B4: 8.2228  Sterimol/L: 18.8345 
 
 Surface and Volume Properties
  Accessible surface: 666.779  Positive charged surface: 338.459  Negative charged surface: 328.321  Volume: 374.5
  Hydrophobic surface: 443.441  Hydrophilic surface: 223.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.