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MAYBRIDGE-ZINC03134023

 MMsINC code: MMs02161306
Type: Neutral
Formula: C13H15F2N4S+
SMILES:   S=C(Nc1ccc(F)cc1F)NCCCn1cc[nH+]c1
InChI:   InChI=1/C13H14F2N4S/c14-10-2-3-12(11(15)8-10)18-13(20)17-4-1-6-19-7-5-16-9-19/h2-3,5,7-9H,1,4,6H2,(H2,17,18,20)/p+1

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Potential Energy
Epot(MMFF94)=27.1691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.353 g/mol  logS: -3.70474  SlogP: 2.2235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283152  Sterimol/B1: 3.08374  Sterimol/B2: 3.69412  Sterimol/B3: 3.82688
  Sterimol/B4: 4.89098  Sterimol/L: 18.0948 
 
 Surface and Volume Properties
  Accessible surface: 542.767  Positive charged surface: 365.516  Negative charged surface: 177.25  Volume: 268.5
  Hydrophobic surface: 345.453  Hydrophilic surface: 197.314
 
 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


MMs02161307
MAYBRIDGE-ZINC03134023