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ENAMINE-ZINC03431089

 MMsINC code: MMs01437629
Type: Neutral
Formula: C15H15N5O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)C
InChI:   InChI=1/C15H15N5O3S/c1-8-4-5-11-12(6-8)24-15(16-11)17-13(21)7-19-10(3)14(20(22)23)9(2)18-19/h4-6H,7H2,1-3H3,(H,16,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.383 g/mol  logS: -4.88914  SlogP: 3.23136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682349  Sterimol/B1: 3.38061  Sterimol/B2: 4.00233  Sterimol/B3: 4.19342
  Sterimol/B4: 5.34713  Sterimol/L: 17.7241 
 
 Surface and Volume Properties
  Accessible surface: 597.05  Positive charged surface: 311.801  Negative charged surface: 285.249  Volume: 301.125
  Hydrophobic surface: 433.217  Hydrophilic surface: 163.833
 
 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.