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PUBCHEM-ZINC06381961

 MMsINC code: MMs03696521
Type: Ionized
Formula: C14H34N2S+2
SMILES:   S(CCC[NH+](CC)CC)CCC[NH+](CC)CC
InChI:   InChI=1/C14H32N2S/c1-5-15(6-2)11-9-13-17-14-10-12-16(7-3)8-4/h5-14H2,1-4H3/p+2

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Potential Energy
Epot(MMFF94)=24.6699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.506 g/mol  logS: -2.0418  SlogP: 0.3492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495782  Sterimol/B1: 2.30586  Sterimol/B2: 2.6318  Sterimol/B3: 5.01581
  Sterimol/B4: 5.48629  Sterimol/L: 17.7395 
 
 Surface and Volume Properties
  Accessible surface: 613.772  Positive charged surface: 491.132  Negative charged surface: 122.64  Volume: 317.25
  Hydrophobic surface: 464.305  Hydrophilic surface: 149.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs03696520
PUBCHEM-ZINC06381961