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PUBCHEM-ZINC03686601

 MMsINC code: MMs03041601
Type: Ionized
Formula: C16H20Cl2N2S+2
SMILES:   Clc1ccc(cc1)C([NH+]1CCC[NH2+]CC1)c1sc(Cl)cc1
InChI:   InChI=1/C16H18Cl2N2S/c17-13-4-2-12(3-5-13)16(14-6-7-15(18)21-14)20-10-1-8-19-9-11-20/h2-7,16,19H,1,8-11H2/p+2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.322 g/mol  logS: -4.67951  SlogP: 2.0918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204318  Sterimol/B1: 2.47743  Sterimol/B2: 4.85441  Sterimol/B3: 5.93544
  Sterimol/B4: 7.8848  Sterimol/L: 12.7666 
 
 Surface and Volume Properties
  Accessible surface: 553.714  Positive charged surface: 310.929  Negative charged surface: 242.786  Volume: 318.125
  Hydrophobic surface: 494.43  Hydrophilic surface: 59.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03041600
PUBCHEM-ZINC03686601