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PUBCHEM-ZINC03730703

 MMsINC code: MMs03060943
Type: Ionized
Formula: C16H20Cl2N2S+2
SMILES:   Clc1cc(Cl)ccc1C([NH+]1CC[NH2+]CC1)c1sccc1C
InChI:   InChI=1/C16H18Cl2N2S/c1-11-4-9-21-16(11)15(20-7-5-19-6-8-20)13-3-2-12(17)10-14(13)18/h2-4,9-10,15,19H,5-8H2,1H3/p+2/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.322 g/mol  logS: -4.32695  SlogP: 2.01012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2745  Sterimol/B1: 2.17073  Sterimol/B2: 4.45663  Sterimol/B3: 7.04796
  Sterimol/B4: 7.44188  Sterimol/L: 13.081 
 
 Surface and Volume Properties
  Accessible surface: 541.59  Positive charged surface: 303.383  Negative charged surface: 238.206  Volume: 318.625
  Hydrophobic surface: 476.145  Hydrophilic surface: 65.445
 
 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:


MMs03060942
PUBCHEM-ZINC03730703