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PUBCHEM-ZINC03714239

 MMsINC code: MMs03054836
Type: Ionized
Formula: C17H24N2S2+2
SMILES:   s1cc(cc1)C([NH+]1CCC[NH2+]CC1)c1ccc(SC)cc1
InChI:   InChI=1/C17H22N2S2/c1-20-16-5-3-14(4-6-16)17(15-7-12-21-13-15)19-10-2-8-18-9-11-19/h3-7,12-13,17-18H,2,8-11H2,1H3/p+2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.525 g/mol  logS: -3.76815  SlogP: 1.5069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144178  Sterimol/B1: 3.38497  Sterimol/B2: 3.46453  Sterimol/B3: 4.86289
  Sterimol/B4: 8.34785  Sterimol/L: 14.815 
 
 Surface and Volume Properties
  Accessible surface: 567.686  Positive charged surface: 366.567  Negative charged surface: 201.118  Volume: 327
  Hydrophobic surface: 464.86  Hydrophilic surface: 102.826
 
 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:


MMs03054835
PUBCHEM-ZINC03714239