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PUBCHEM-ZINC03720251

 MMsINC code: MMs03056429
Type: Ionized
Formula: C15H28N2S+2
SMILES:   s1ccc(C)c1C([NH+]1CCC[NH2+]CC1)CCCC
InChI:   InChI=1/C15H26N2S/c1-3-4-6-14(15-13(2)7-12-18-15)17-10-5-8-16-9-11-17/h7,12,14,16H,3-6,8-11H2,1-2H3/p+2/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.469 g/mol  logS: -2.85166  SlogP: 1.23532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252335  Sterimol/B1: 3.77012  Sterimol/B2: 3.78129  Sterimol/B3: 4.51281
  Sterimol/B4: 6.94652  Sterimol/L: 13.0242 
 
 Surface and Volume Properties
  Accessible surface: 521.044  Positive charged surface: 396.909  Negative charged surface: 124.135  Volume: 296.875
  Hydrophobic surface: 439.968  Hydrophilic surface: 81.076
 
 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:


MMs03056428
PUBCHEM-ZINC03720251