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ASINEX-ZINC04158996

 MMsINC code: MMs00311680
Type: Neutral
Formula: C15H18N4O4S
SMILES:   S1\C(=N/CC)\N(CC)C(=O)C1CC(=O)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H18N4O4S/c1-3-16-15-18(4-2)14(21)12(24-15)9-13(20)17-10-5-7-11(8-6-10)19(22)23/h5-8,12H,3-4,9H2,1-2H3,(H,17,20)/b16-15-/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=51.8592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.399 g/mol  logS: -4.65888  SlogP: 2.2632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335023  Sterimol/B1: 2.53931  Sterimol/B2: 3.17026  Sterimol/B3: 3.49638
  Sterimol/B4: 8.08699  Sterimol/L: 18.1571 
 
 Surface and Volume Properties
  Accessible surface: 602.875  Positive charged surface: 348.271  Negative charged surface: 254.604  Volume: 312
  Hydrophobic surface: 374.436  Hydrophilic surface: 228.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.