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PUBCHEM-ZINC05721113

 MMsINC code: MMs03358764
Type: Neutral
Formula: C10H15ClN2S
SMILES:   Clc1sc(cn1)CN1CCCCC1C
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/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.763 g/mol  logS: -2.69627  SlogP: 3.4373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126382  Sterimol/B1: 2.0062  Sterimol/B2: 3.00222  Sterimol/B3: 3.43147
  Sterimol/B4: 6.81331  Sterimol/L: 12.8981 
 
 Surface and Volume Properties
  Accessible surface: 425.61  Positive charged surface: 257.535  Negative charged surface: 168.074  Volume: 215
  Hydrophobic surface: 374.104  Hydrophilic surface: 51.506
 
 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


MMs03358765
PUBCHEM-ZINC05721113