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CHEMBRIDGE-ZINC02918276

 MMsINC code: MMs00741326
Type: Neutral
Formula: C13H16FN4S+
SMILES:   S=C(Nc1cc(F)ccc1)NCCCn1cc[nH+]c1
InChI:   InChI=1/C13H15FN4S/c14-11-3-1-4-12(9-11)17-13(19)16-5-2-7-18-8-6-15-10-18/h1,3-4,6,8-10H,2,5,7H2,(H2,16,17,19)/p+1

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Potential Energy
Epot(MMFF94)=25.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.363 g/mol  logS: -3.40976  SlogP: 2.0844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292196  Sterimol/B1: 2.45202  Sterimol/B2: 3.32701  Sterimol/B3: 3.56619
  Sterimol/B4: 6.14326  Sterimol/L: 17.8923 
 
 Surface and Volume Properties
  Accessible surface: 539.377  Positive charged surface: 372.102  Negative charged surface: 167.276  Volume: 265.625
  Hydrophobic surface: 340.79  Hydrophilic surface: 198.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00741327
CHEMBRIDGE-ZINC02918276