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PUBCHEM-ZINC03714184

 MMsINC code: MMs03054810
Type: Ionized
Formula: C19H24Cl2N2S+2
SMILES:   Clc1cc(ccc1Cl)C([NH+]1CCC[NH2+]CC1)c1ccc(SC)cc1
InChI:   InChI=1/C19H22Cl2N2S/c1-24-16-6-3-14(4-7-16)19(23-11-2-9-22-10-12-23)15-5-8-17(20)18(21)13-15/h3-8,13,19,22H,2,9-12H2,1H3/p+2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.387 g/mol  logS: -5.58298  SlogP: 2.7522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187597  Sterimol/B1: 3.91599  Sterimol/B2: 4.00049  Sterimol/B3: 5.27985
  Sterimol/B4: 9.6015  Sterimol/L: 14.8236 
 
 Surface and Volume Properties
  Accessible surface: 628.803  Positive charged surface: 359.438  Negative charged surface: 269.366  Volume: 366.875
  Hydrophobic surface: 526.528  Hydrophilic surface: 102.275
 
 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:


MMs03054809
PUBCHEM-ZINC03714184