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ENAMINE-ZINC06509043

 MMsINC code: MMs01665403
Type: Neutral
Formula: C15H11N7OS
SMILES:   s1cccc1-c1nn(cc1C(=O)Nc1[nH]nnn1)-c1ccccc1
InChI:   InChI=1/C15H11N7OS/c23-14(16-15-17-20-21-18-15)11-9-22(10-5-2-1-3-6-10)19-13(11)12-7-4-8-24-12/h1-9H,(H2,16,17,18,20,21,23)

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Potential Energy
Epot(MMFF94)=67.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.367 g/mol  logS: -4.07883  SlogP: 2.3662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00809488  Sterimol/B1: 2.57564  Sterimol/B2: 3.11478  Sterimol/B3: 5.59787
  Sterimol/B4: 7.40775  Sterimol/L: 15.5791 
 
 Surface and Volume Properties
  Accessible surface: 552.024  Positive charged surface: 234.029  Negative charged surface: 284.337  Volume: 289.75
  Hydrophobic surface: 391.637  Hydrophilic surface: 160.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01665404
ENAMINE-ZINC06509043