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ENAMINE-ZINC03165098

 MMsINC code: MMs01292319
Type: Neutral
Formula: C15H13N3O2S2
SMILES:   s1c2c(CCCC2)c(C#N)c1NSc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H13N3O2S2/c16-9-11-10-5-1-3-7-13(10)21-15(11)17-22-14-8-4-2-6-12(14)18(19)20/h2,4,6,8,17H,1,3,5,7H2

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Potential Energy
Epot(MMFF94)=95.4956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.42 g/mol  logS: -6.12241  SlogP: 4.52592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817102  Sterimol/B1: 3.7987  Sterimol/B2: 4.31203  Sterimol/B3: 4.56551
  Sterimol/B4: 4.61054  Sterimol/L: 16.1118 
 
 Surface and Volume Properties
  Accessible surface: 541.391  Positive charged surface: 276.039  Negative charged surface: 265.352  Volume: 289.625
  Hydrophobic surface: 400.087  Hydrophilic surface: 141.304
 
 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.