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MAYBRIDGE-ZINC00150601

 MMsINC code: MMs02141619
Type: Neutral
Formula: C15H11N3O3S
SMILES:   S(Cc1onc(n1)-c1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C15H11N3O3S/c19-18(20)12-6-4-5-11(9-12)15-16-14(21-17-15)10-22-13-7-2-1-3-8-13/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.337 g/mol  logS: -6.76326  SlogP: 4.2035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381525  Sterimol/B1: 3.50103  Sterimol/B2: 4.18421  Sterimol/B3: 4.21554
  Sterimol/B4: 4.36456  Sterimol/L: 19.0571 
 
 Surface and Volume Properties
  Accessible surface: 547.584  Positive charged surface: 233.097  Negative charged surface: 314.487  Volume: 272.75
  Hydrophobic surface: 377.156  Hydrophilic surface: 170.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.