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KEYORGANICS-ZINC03029573

 MMsINC code: MMs02111392
Type: Neutral
Formula: C19H13ClN4O3S
SMILES:   Clc1ccc(cc1)-c1nc2SC=Cn2c1\C=N\OCc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C19H13ClN4O3S/c20-15-5-3-14(4-6-15)18-17(23-9-10-28-19(23)22-18)11-21-27-12-13-1-7-16(8-2-13)24(25)26/h1-11H,12H2/b21-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.857 g/mol  logS: -7.17288  SlogP: 5.4627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482064  Sterimol/B1: 2.43036  Sterimol/B2: 4.85209  Sterimol/B3: 7.05293
  Sterimol/B4: 7.66784  Sterimol/L: 17.1515 
 
 Surface and Volume Properties
  Accessible surface: 663.491  Positive charged surface: 265.2  Negative charged surface: 398.291  Volume: 349.625
  Hydrophobic surface: 511.49  Hydrophilic surface: 152.001
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.