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PUBCHEM-ZINC05721113

 MMsINC code: MMs03358765
Type: Ionized
Formula: C10H16ClN2S+
SMILES:   Clc1sc(cn1)C[NH+]1CCCCC1C
InChI:   InChI=1/C10H15ClN2S/c1-8-4-2-3-5-13(8)7-9-6-12-10(11)14-9/h6,8H,2-5,7H2,1H3/p+1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.14 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.771 g/mol  logS: -2.67188  SlogP: 2.0202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131343  Sterimol/B1: 2.12009  Sterimol/B2: 3.34811  Sterimol/B3: 3.52538
  Sterimol/B4: 6.85765  Sterimol/L: 13.222 
 
 Surface and Volume Properties
  Accessible surface: 431.632  Positive charged surface: 261.255  Negative charged surface: 170.376  Volume: 220.625
  Hydrophobic surface: 373.477  Hydrophilic surface: 58.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03358764
PUBCHEM-ZINC05721113