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PUBCHEM-ZINC05497802

 MMsINC code: MMs03287139
Type: Neutral
Formula: C7H18N2O2S
SMILES:   S(=O)(=O)(N(C)C)NCCC(C)C
InChI:   InChI=1/C7H18N2O2S/c1-7(2)5-6-8-12(10,11)9(3)4/h7-8H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-29.5496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.299 g/mol  logS: -0.73129  SlogP: 0.4285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113948  Sterimol/B1: 2.25246  Sterimol/B2: 3.45727  Sterimol/B3: 3.80153
  Sterimol/B4: 4.70031  Sterimol/L: 12.5805 
 
 Surface and Volume Properties
  Accessible surface: 410.346  Positive charged surface: 307.182  Negative charged surface: 103.164  Volume: 193
  Hydrophobic surface: 288.372  Hydrophilic surface: 121.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.