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CHEMBRIDGE-ZINC01056679

 MMsINC code: MMs00655075
Type: Neutral
Formula: C17H14ClN5O3S
SMILES:   Clc1c2c(sc1C(=O)N1CCN(CC1)c1ncccn1)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C17H14ClN5O3S/c18-14-12-3-2-11(23(25)26)10-13(12)27-15(14)16(24)21-6-8-22(9-7-21)17-19-4-1-5-20-17/h1-5,10H,6-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.85 g/mol  logS: -5.97808  SlogP: 3.2153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598882  Sterimol/B1: 2.95792  Sterimol/B2: 3.70505  Sterimol/B3: 4.34627
  Sterimol/B4: 6.91938  Sterimol/L: 18.7176 
 
 Surface and Volume Properties
  Accessible surface: 604.368  Positive charged surface: 334.491  Negative charged surface: 265.037  Volume: 333.5
  Hydrophobic surface: 463.134  Hydrophilic surface: 141.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.