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PUBCHEM-ZINC05641927

 MMsINC code: MMs03332585
Type: Ionized
Formula: C10H16ClN2S+
SMILES:   Clc1sc(cn1)C[NH+]1CCC(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/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.771 g/mol  logS: -2.85989  SlogP: 1.8777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112601  Sterimol/B1: 3.11728  Sterimol/B2: 3.18928  Sterimol/B3: 3.80246
  Sterimol/B4: 4.87695  Sterimol/L: 14.2194 
 
 Surface and Volume Properties
  Accessible surface: 437.499  Positive charged surface: 276.994  Negative charged surface: 160.505  Volume: 218.5
  Hydrophobic surface: 368.18  Hydrophilic surface: 69.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03332584
PUBCHEM-ZINC05641927