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KEYORGANICS-ZINC01384538

 MMsINC code: MMs02095391
Type: Neutral
Formula: C17H14N4O3S
SMILES:   s1cc(nc1-c1ncccc1)CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H14N4O3S/c22-16(12-4-6-14(7-5-12)21(23)24)19-10-8-13-11-25-17(20-13)15-3-1-2-9-18-15/h1-7,9,11H,8,10H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.39 g/mol  logS: -4.56948  SlogP: 3.08577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222589  Sterimol/B1: 3.04  Sterimol/B2: 3.09334  Sterimol/B3: 3.85876
  Sterimol/B4: 6.15156  Sterimol/L: 20.3236 
 
 Surface and Volume Properties
  Accessible surface: 613.01  Positive charged surface: 310.377  Negative charged surface: 302.633  Volume: 313.625
  Hydrophobic surface: 452.84  Hydrophilic surface: 160.17
 
 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.