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PUBCHEM-ZINC02037679

 MMsINC code: MMs02862112
Type: Neutral
Formula: C8H13ClN4S
SMILES:   Clc1nc(nc(SC)n1)NC(CC)C
InChI:   InChI=1/C8H13ClN4S/c1-4-5(2)10-7-11-6(9)12-8(13-7)14-3/h5H,4H2,1-3H3,(H,10,11,12,13)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-49.6207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.739 g/mol  logS: -4.66376  SlogP: 2.4573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084946  Sterimol/B1: 2.08475  Sterimol/B2: 3.59412  Sterimol/B3: 4.03178
  Sterimol/B4: 6.08035  Sterimol/L: 13.4259 
 
 Surface and Volume Properties
  Accessible surface: 451.728  Positive charged surface: 242.731  Negative charged surface: 208.997  Volume: 210.375
  Hydrophobic surface: 300.344  Hydrophilic surface: 151.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.