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PUBCHEM-ZINC06072133

 MMsINC code: MMs03524996
Type: Ionized
Formula: C9H15Cl2N2S+
SMILES:   ClCC[NH+](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/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.205 g/mol  logS: -1.77734  SlogP: 1.58042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.359385  Sterimol/B1: 2.99314  Sterimol/B2: 5.21197  Sterimol/B3: 5.26276
  Sterimol/B4: 5.55662  Sterimol/L: 11.0436 
 
 Surface and Volume Properties
  Accessible surface: 464.889  Positive charged surface: 232.181  Negative charged surface: 232.708  Volume: 229.625
  Hydrophobic surface: 310.696  Hydrophilic surface: 154.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03524995
PUBCHEM-ZINC06072133