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CHEMBRIDGE-ZINC04599590

 MMsINC code: MMs00772572
Type: Neutral
Formula: C11H13N3O3S
SMILES:   S=C(Nc1ccc([N+](=O)[O-])cc1)N1CCOCC1
InChI:   InChI=1/C11H13N3O3S/c15-14(16)10-3-1-9(2-4-10)12-11(18)13-5-7-17-8-6-13/h1-4H,5-8H2,(H,12,18)

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Potential Energy
Epot(MMFF94)=111.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.309 g/mol  logS: -3.85749  SlogP: 1.6238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050548  Sterimol/B1: 2.83598  Sterimol/B2: 3.43283  Sterimol/B3: 3.93423
  Sterimol/B4: 4.60676  Sterimol/L: 14.6356 
 
 Surface and Volume Properties
  Accessible surface: 465.357  Positive charged surface: 270.029  Negative charged surface: 195.328  Volume: 231.625
  Hydrophobic surface: 308.46  Hydrophilic surface: 156.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.