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ENAMINE-ZINC05588304

 MMsINC code: MMs01625873
Type: Neutral
Formula: C16H13N3O2S
SMILES:   s1cc(nc1Nc1cc(ccc1)C)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C16H13N3O2S/c1-11-4-2-6-13(8-11)17-16-18-15(10-22-16)12-5-3-7-14(9-12)19(20)21/h2-10H,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.365 g/mol  logS: -6.1359  SlogP: 4.77032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256923  Sterimol/B1: 2.30081  Sterimol/B2: 2.31971  Sterimol/B3: 3.79282
  Sterimol/B4: 6.52291  Sterimol/L: 16.7668 
 
 Surface and Volume Properties
  Accessible surface: 536.685  Positive charged surface: 252.388  Negative charged surface: 284.297  Volume: 282
  Hydrophobic surface: 414.414  Hydrophilic surface: 122.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.