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PUBCHEM-ZINC05720803

 MMsINC code: MMs03358462
Type: Neutral
Formula: C10H15ClN2S
SMILES:   Clc1sc(cn1)CN1CC(CCC1)C
InChI:   InChI=1/C10H15ClN2S/c1-8-3-2-4-13(6-8)7-9-5-12-10(11)14-9/h5,8H,2-4,6-7H2,1H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=23.7503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.763 g/mol  logS: -2.57083  SlogP: 3.2948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982174  Sterimol/B1: 2.81786  Sterimol/B2: 2.83678  Sterimol/B3: 3.5154
  Sterimol/B4: 5.20657  Sterimol/L: 14.0865 
 
 Surface and Volume Properties
  Accessible surface: 432.663  Positive charged surface: 268.402  Negative charged surface: 164.261  Volume: 214.375
  Hydrophobic surface: 377.69  Hydrophilic surface: 54.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03358463
PUBCHEM-ZINC05720803