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ASINEX-ZINC04460338

 MMsINC code: MMs00338915
Type: Neutral
Formula: C13H13N3O4S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)C(Oc1ccccc1)CC
InChI:   InChI=1/C13H13N3O4S/c1-2-10(20-9-6-4-3-5-7-9)12(17)15-13-14-8-11(21-13)16(18)19/h3-8,10H,2H2,1H3,(H,14,15,17)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.33 g/mol  logS: -4.53353  SlogP: 2.8474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612375  Sterimol/B1: 2.46141  Sterimol/B2: 2.75115  Sterimol/B3: 4.47011
  Sterimol/B4: 6.53448  Sterimol/L: 16.9925 
 
 Surface and Volume Properties
  Accessible surface: 526.005  Positive charged surface: 265.076  Negative charged surface: 260.93  Volume: 263.25
  Hydrophobic surface: 353.535  Hydrophilic surface: 172.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.