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CHEMBRIDGE-ZINC04619411

 MMsINC code: MMs00773535
Type: Neutral
Formula: C11H15N3O4S
SMILES:   S=C(Nc1ccc([N+](=O)[O-])cc1)NCC(OC)OC
InChI:   InChI=1/C11H15N3O4S/c1-17-10(18-2)7-12-11(19)13-8-3-5-9(6-4-8)14(15)16/h3-6,10H,7H2,1-2H3,(H2,12,13,19)

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Potential Energy
Epot(MMFF94)=111.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.324 g/mol  logS: -3.60107  SlogP: 1.5001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404352  Sterimol/B1: 2.55912  Sterimol/B2: 2.86741  Sterimol/B3: 4.79532
  Sterimol/B4: 4.84941  Sterimol/L: 16.3437 
 
 Surface and Volume Properties
  Accessible surface: 509.272  Positive charged surface: 316.085  Negative charged surface: 193.188  Volume: 250.5
  Hydrophobic surface: 328.303  Hydrophilic surface: 180.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.