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PUBCHEM-ZINC00610880

 MMsINC code: MMs02712533
Type: Neutral
Formula: C11H13N3O3S
SMILES:   S=C(Nc1cc([N+](=O)[O-])ccc1)N1CCOCC1
InChI:   InChI=1/C11H13N3O3S/c15-14(16)10-3-1-2-9(8-10)12-11(18)13-4-6-17-7-5-13/h1-3,8H,4-7H2,(H,12,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.969 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: 0.0609484  Sterimol/B1: 2.69007  Sterimol/B2: 3.05145  Sterimol/B3: 3.82132
  Sterimol/B4: 6.23303  Sterimol/L: 14.2359 
 
 Surface and Volume Properties
  Accessible surface: 461.028  Positive charged surface: 268.676  Negative charged surface: 192.353  Volume: 231.625
  Hydrophobic surface: 306.764  Hydrophilic surface: 154.264
 
 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.