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PUBCHEM-ZINC03714067

 MMsINC code: MMs03054780
Type: Ionized
Formula: C17H24N2S2+2
SMILES:   s1cccc1C([NH+]1CCC[NH2+]CC1)c1ccc(SC)cc1
InChI:   InChI=1/C17H22N2S2/c1-20-15-7-5-14(6-8-15)17(16-4-2-13-21-16)19-11-3-9-18-10-12-19/h2,4-8,13,17-18H,3,9-12H2,1H3/p+2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.525 g/mol  logS: -3.92107  SlogP: 1.5069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159443  Sterimol/B1: 3.0123  Sterimol/B2: 3.85583  Sterimol/B3: 5.11632
  Sterimol/B4: 8.15359  Sterimol/L: 15.106 
 
 Surface and Volume Properties
  Accessible surface: 567.146  Positive charged surface: 371.53  Negative charged surface: 195.616  Volume: 326.375
  Hydrophobic surface: 464.713  Hydrophilic surface: 102.433
 
 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:


MMs03054779
PUBCHEM-ZINC03714067