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ASINEX-ZINC04740795

 MMsINC code: MMs00368758
Type: Neutral
Formula: C12H15N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H15N3O5S/c13-12(16)9-4-6-14(7-5-9)21(19,20)11-3-1-2-10(8-11)15(17)18/h1-3,8-9H,4-7H2,(H2,13,16)

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Potential Energy
Epot(MMFF94)=34.9841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.334 g/mol  logS: -2.67609  SlogP: 0.4808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256304  Sterimol/B1: 2.49093  Sterimol/B2: 4.56944  Sterimol/B3: 5.28123
  Sterimol/B4: 6.1256  Sterimol/L: 12.3354 
 
 Surface and Volume Properties
  Accessible surface: 485.48  Positive charged surface: 253.411  Negative charged surface: 232.069  Volume: 258.5
  Hydrophobic surface: 246.26  Hydrophilic surface: 239.22
 
 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.