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ASINEX-ZINC00127658

 MMsINC code: MMs00079556
Type: Neutral
Formula: C11H11N3O2S
SMILES:   S(c1c(n[nH]c1C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C11H11N3O2S/c1-7-11(8(2)13-12-7)17-10-5-3-9(4-6-10)14(15)16/h3-6H,1-2H3,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.294 g/mol  logS: -4.08319  SlogP: 3.08594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186896  Sterimol/B1: 2.1584  Sterimol/B2: 3.8387  Sterimol/B3: 4.49617
  Sterimol/B4: 7.19806  Sterimol/L: 12.6857 
 
 Surface and Volume Properties
  Accessible surface: 441.285  Positive charged surface: 213.122  Negative charged surface: 228.164  Volume: 219.875
  Hydrophobic surface: 298.26  Hydrophilic surface: 143.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.