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PUBCHEM-ZINC05641927

 MMsINC code: MMs03332584
Type: Neutral
Formula: C10H15ClN2S
SMILES:   Clc1sc(cn1)CN1CCC(CC1)C
InChI:   InChI=1/C10H15ClN2S/c1-8-2-4-13(5-3-8)7-9-6-12-10(11)14-9/h6,8H,2-5,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.763 g/mol  logS: -2.88428  SlogP: 3.2948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107759  Sterimol/B1: 2.79723  Sterimol/B2: 3.49775  Sterimol/B3: 3.71116
  Sterimol/B4: 5.0146  Sterimol/L: 13.7698 
 
 Surface and Volume Properties
  Accessible surface: 432.146  Positive charged surface: 269.381  Negative charged surface: 162.765  Volume: 213.875
  Hydrophobic surface: 376.959  Hydrophilic surface: 55.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs03332585
PUBCHEM-ZINC05641927