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NCID-ZINC05554648

 MMsINC code: MMs02475247
Type: Neutral
Formula: C12H11N3O3S
SMILES:   S=C1N2C(CCC2)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H11N3O3S/c16-11-10-2-1-7-13(10)12(19)14(11)8-3-5-9(6-4-8)15(17)18/h3-6,10H,1-2,7H2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=104.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.304 g/mol  logS: -4.56687  SlogP: 1.6907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765294  Sterimol/B1: 2.59209  Sterimol/B2: 3.73292  Sterimol/B3: 4.00577
  Sterimol/B4: 5.23339  Sterimol/L: 14.6699 
 
 Surface and Volume Properties
  Accessible surface: 467.715  Positive charged surface: 230.956  Negative charged surface: 236.76  Volume: 235.375
  Hydrophobic surface: 287.971  Hydrophilic surface: 179.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.