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PUBCHEM-ZINC02033952

 MMsINC code: MMs02860331
Type: Neutral
Formula: C10H26N2S+2
SMILES:   S(CC[N+](C)(C)C)CC[N+](C)(C)C
InChI:   InChI=1/C10H26N2S/c1-11(2,3)7-9-13-10-8-12(4,5)6/h7-10H2,1-6H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.398 g/mol  logS: -0.11744  SlogP: 1.132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783233  Sterimol/B1: 2.16368  Sterimol/B2: 2.37554  Sterimol/B3: 4.26547
  Sterimol/B4: 4.77359  Sterimol/L: 14.8989 
 
 Surface and Volume Properties
  Accessible surface: 466.863  Positive charged surface: 434.829  Negative charged surface: 32.0336  Volume: 236.625
  Hydrophobic surface: 323.203  Hydrophilic surface: 143.66
 
 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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Ions/Tautomers related molecules: no related molecules available.