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ENAMINE-ZINC05830599

 MMsINC code: MMs01641892
Type: Neutral
Formula: C17H15N3O2S
SMILES:   s1c2c(nc1\C=C\c1cc([N+](=O)[O-])c(N(C)C)cc1)cccc2
InChI:   InChI=1/C17H15N3O2S/c1-19(2)14-9-7-12(11-15(14)20(21)22)8-10-17-18-13-5-3-4-6-16(13)23-17/h3-11H,1-2H3/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.392 g/mol  logS: -4.86673  SlogP: 4.4409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019884  Sterimol/B1: 2.38372  Sterimol/B2: 3.14209  Sterimol/B3: 4.76514
  Sterimol/B4: 6.37216  Sterimol/L: 18.076 
 
 Surface and Volume Properties
  Accessible surface: 564.736  Positive charged surface: 306.935  Negative charged surface: 257.801  Volume: 299.875
  Hydrophobic surface: 463.631  Hydrophilic surface: 101.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.