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ASINEX-ZINC00834561

 MMsINC code: MMs00186320
Type: Neutral
Formula: C17H15N3O3S2
SMILES:   s1c2cc([N+](=O)[O-])ccc2nc1SCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C17H15N3O3S2/c1-11(12-5-3-2-4-6-12)18-16(21)10-24-17-19-14-8-7-13(20(22)23)9-15(14)25-17/h2-9,11H,10H2,1H3,(H,18,21)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.457 g/mol  logS: -6.75104  SlogP: 4.2695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269318  Sterimol/B1: 2.29407  Sterimol/B2: 2.86566  Sterimol/B3: 4.76759
  Sterimol/B4: 6.56382  Sterimol/L: 19.861 
 
 Surface and Volume Properties
  Accessible surface: 630.629  Positive charged surface: 289.393  Negative charged surface: 341.235  Volume: 325.375
  Hydrophobic surface: 432.602  Hydrophilic surface: 198.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.