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CHEMDIV-ZINC06748227

 MMsINC code: MMs01010552
Type: Neutral
Formula: C13H13ClN3S+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2SC(=Nn2c1)CCC
InChI:   InChI=1/C13H12ClN3S/c1-2-3-12-16-17-8-11(15-13(17)18-12)9-4-6-10(14)7-5-9/h4-8H,2-3H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=42.4916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.787 g/mol  logS: -5.48281  SlogP: 3.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021412  Sterimol/B1: 2.53349  Sterimol/B2: 3.45932  Sterimol/B3: 3.49954
  Sterimol/B4: 4.37234  Sterimol/L: 17.8075 
 
 Surface and Volume Properties
  Accessible surface: 509.639  Positive charged surface: 280.836  Negative charged surface: 228.803  Volume: 253.75
  Hydrophobic surface: 361.397  Hydrophilic surface: 148.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01010553
CHEMDIV-ZINC06748227