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IFLAB-ZINC04119737

 MMsINC code: MMs02017429
Type: Neutral
Formula: C11H11N3O3S
SMILES:   S(C)C1=NCCN1C(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H11N3O3S/c1-18-11-12-6-7-13(11)10(15)8-2-4-9(5-3-8)14(16)17/h2-5H,6-7H2,1H3

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Potential Energy
Epot(MMFF94)=107.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.293 g/mol  logS: -3.89401  SlogP: 1.7696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149927  Sterimol/B1: 2.40259  Sterimol/B2: 2.49351  Sterimol/B3: 3.04791
  Sterimol/B4: 5.4202  Sterimol/L: 15.1406 
 
 Surface and Volume Properties
  Accessible surface: 454.195  Positive charged surface: 236.216  Negative charged surface: 217.979  Volume: 225.75
  Hydrophobic surface: 291.575  Hydrophilic surface: 162.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.