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PUBCHEM-ZINC06059725

 MMsINC code: MMs03517812
Type: Ionized
Formula: C11H12ClN4OS+
SMILES:   Clc1ccccc1CC1SC(=NC1=O)NC(=[NH2+])N
InChI:   InChI=1/C11H11ClN4OS/c12-7-4-2-1-3-6(7)5-8-9(17)15-11(18-8)16-10(13)14/h1-4,8H,5H2,(H4,13,14,15,16,17)/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-76.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.763 g/mol  logS: -4.51642  SlogP: -0.45613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530509  Sterimol/B1: 2.2057  Sterimol/B2: 4.30955  Sterimol/B3: 4.68761
  Sterimol/B4: 5.03351  Sterimol/L: 14.8313 
 
 Surface and Volume Properties
  Accessible surface: 477.159  Positive charged surface: 263.472  Negative charged surface: 213.687  Volume: 243.5
  Hydrophobic surface: 241.151  Hydrophilic surface: 236.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs03517811
PUBCHEM-ZINC06059725