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PUBCHEM-ZINC04228090

 MMsINC code: MMs03103983
Type: Neutral
Formula: C10H15ClN2S
SMILES:   ClCCCCSc1nc(cc(n1)C)C
InChI:   InChI=1/C10H15ClN2S/c1-8-7-9(2)13-10(12-8)14-6-4-3-5-11/h7H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.0013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.763 g/mol  logS: -3.70648  SlogP: 3.20454  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0243864  Sterimol/B1: 1.969  Sterimol/B2: 2.51212  Sterimol/B3: 2.51329
  Sterimol/B4: 6.78731  Sterimol/L: 15.5864 
 
 Surface and Volume Properties
  Accessible surface: 477.606  Positive charged surface: 284.742  Negative charged surface: 192.864  Volume: 223.875
  Hydrophobic surface: 344.457  Hydrophilic surface: 133.149
 
 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: no related molecules available.