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PUBCHEM-ZINC03714228

 MMsINC code: MMs03054834
Type: Ionized
Formula: C17H23ClN2S2+2
SMILES:   Clc1sc(cc1)C([NH+]1CCC[NH2+]CC1)c1ccc(SC)cc1
InChI:   InChI=1/C17H21ClN2S2/c1-21-14-5-3-13(4-6-14)17(15-7-8-16(18)22-15)20-11-2-9-19-10-12-20/h3-8,17,19H,2,9-12H2,1H3/p+2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.97 g/mol  logS: -4.96662  SlogP: 2.1603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162571  Sterimol/B1: 3.58596  Sterimol/B2: 3.95999  Sterimol/B3: 5.00513
  Sterimol/B4: 8.70082  Sterimol/L: 14.4572 
 
 Surface and Volume Properties
  Accessible surface: 602.219  Positive charged surface: 362.05  Negative charged surface: 240.169  Volume: 339
  Hydrophobic surface: 499.76  Hydrophilic surface: 102.459
 
 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:


MMs03054833
PUBCHEM-ZINC03714228