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PUBCHEM-ZINC06382342

 MMsINC code: MMs03697181
Type: Neutral
Formula: C13H30N2S2
SMILES:   S(CCN(CC)CC)CSCCN(CC)CC
InChI:   InChI=1/C13H30N2S2/c1-5-14(6-2)9-11-16-13-17-12-10-15(7-3)8-4/h5-13H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.529 g/mol  logS: -2.38442  SlogP: 3.0939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540871  Sterimol/B1: 2.42436  Sterimol/B2: 4.60603  Sterimol/B3: 4.914
  Sterimol/B4: 5.33867  Sterimol/L: 16.8643 
 
 Surface and Volume Properties
  Accessible surface: 602.168  Positive charged surface: 450.826  Negative charged surface: 151.341  Volume: 307.5
  Hydrophobic surface: 440.688  Hydrophilic surface: 161.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03697182
PUBCHEM-ZINC06382342