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ASINEX-ZINC01358363

 MMsINC code: MMs00245166
Type: Neutral
Formula: C19H20ClN4S+
SMILES:   Clc1ccccc1NC(=S)N1CC(CCC1)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C19H19ClN4S/c20-14-7-1-2-8-15(14)23-19(25)24-11-5-6-13(12-24)18-21-16-9-3-4-10-17(16)22-18/h1-4,7-10,13H,5-6,11-12H2,(H,21,22)(H,23,25)/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=53.2281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.916 g/mol  logS: -5.99351  SlogP: 4.2118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054895  Sterimol/B1: 2.96135  Sterimol/B2: 4.05989  Sterimol/B3: 4.61131
  Sterimol/B4: 5.66293  Sterimol/L: 19.429 
 
 Surface and Volume Properties
  Accessible surface: 625.576  Positive charged surface: 357.7  Negative charged surface: 267.877  Volume: 350.25
  Hydrophobic surface: 504.404  Hydrophilic surface: 121.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs00245167
ASINEX-ZINC01358363