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PUBCHEM-ZINC06072133

 MMsINC code: MMs03524995
Type: Neutral
Formula: C9H14Cl2N2S
SMILES:   ClCCN(Cc1nc(sc1)C)CCCl
InChI:   InChI=1/C9H14Cl2N2S/c1-8-12-9(7-14-8)6-13(4-2-10)5-3-11/h7H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.197 g/mol  logS: -1.80173  SlogP: 2.99752  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103628  Sterimol/B1: 3.04257  Sterimol/B2: 3.66169  Sterimol/B3: 4.42972
  Sterimol/B4: 5.74205  Sterimol/L: 13.7705 
 
 Surface and Volume Properties
  Accessible surface: 466.354  Positive charged surface: 226.925  Negative charged surface: 239.428  Volume: 225.625
  Hydrophobic surface: 311.464  Hydrophilic surface: 154.89
 
 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


MMs03524996
PUBCHEM-ZINC06072133