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PUBCHEM-ZINC05670268

 MMsINC code: MMs03341672
Type: Neutral
Formula: C9H13ClN2S
SMILES:   Clc1sc(cn1)CN1CCCCC1
InChI:   InChI=1/C9H13ClN2S/c10-9-11-6-8(13-9)7-12-4-2-1-3-5-12/h6H,1-5,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.736 g/mol  logS: -2.36906  SlogP: 3.0488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139328  Sterimol/B1: 2.41231  Sterimol/B2: 3.66538  Sterimol/B3: 4.15957
  Sterimol/B4: 4.54662  Sterimol/L: 12.8095 
 
 Surface and Volume Properties
  Accessible surface: 410.139  Positive charged surface: 243.099  Negative charged surface: 167.039  Volume: 196.75
  Hydrophobic surface: 376.574  Hydrophilic surface: 33.565
 
 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


MMs03341673
PUBCHEM-ZINC05670268