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PUBCHEM-ZINC03712249

 MMsINC code: MMs03054458
Type: Ionized
Formula: C19H28N2S+2
SMILES:   s1c(ccc1C)C([NH+]1CCC[NH2+]CC1)c1ccc(cc1)CC
InChI:   InChI=1/C19H26N2S/c1-3-16-6-8-17(9-7-16)19(18-10-5-15(2)22-18)21-13-4-11-20-12-14-21/h5-10,19-20H,3-4,11-14H2,1-2H3/p+2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.513 g/mol  logS: -4.2022  SlogP: 1.65579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143602  Sterimol/B1: 3.16376  Sterimol/B2: 4.58794  Sterimol/B3: 5.45664
  Sterimol/B4: 7.62267  Sterimol/L: 15.1393 
 
 Surface and Volume Properties
  Accessible surface: 594.446  Positive charged surface: 442.72  Negative charged surface: 151.726  Volume: 341.125
  Hydrophobic surface: 511.343  Hydrophilic surface: 83.103
 
 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:


MMs03054457
PUBCHEM-ZINC03712249