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CHEMBRIDGE-ZINC04978135

 MMsINC code: MMs00816953
Type: Neutral
Formula: C17H12N4O4S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C17H12N4O4S/c22-15(12-3-7-14(8-4-12)21(24)25)19-13-5-1-11(2-6-13)16(23)20-17-18-9-10-26-17/h1-10H,(H,19,22)(H,18,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.373 g/mol  logS: -5.58646  SlogP: 3.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00649399  Sterimol/B1: 2.097  Sterimol/B2: 2.46268  Sterimol/B3: 3.14192
  Sterimol/B4: 4.97807  Sterimol/L: 21.6182 
 
 Surface and Volume Properties
  Accessible surface: 593.335  Positive charged surface: 274.144  Negative charged surface: 319.191  Volume: 308.375
  Hydrophobic surface: 408.498  Hydrophilic surface: 184.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.