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PUBCHEM-ZINC01999131

 MMsINC code: MMs02841603
Type: Neutral
Formula: C10H26N2OS+2
SMILES:   S(=O)(CC[N+](C)(C)C)CC[N+](C)(C)C
InChI:   InChI=1/C10H26N2OS/c1-11(2,3)7-9-14(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)=81.6528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.397 g/mol  logS: 0.61379  SlogP: 0.1475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793413  Sterimol/B1: 1.96905  Sterimol/B2: 3.40531  Sterimol/B3: 4.08497
  Sterimol/B4: 4.56204  Sterimol/L: 14.8989 
 
 Surface and Volume Properties
  Accessible surface: 472.498  Positive charged surface: 443.737  Negative charged surface: 28.7613  Volume: 240.625
  Hydrophobic surface: 332.111  Hydrophilic surface: 140.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.