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ALFAAESAR-ZINC00056499

 MMsINC code: MMs00019322
Type: Neutral
Formula: C15H26N2O2S
SMILES:   S(=O)(=O)(NN)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C15H26N2O2S/c1-9(2)12-7-13(10(3)4)15(20(18,19)17-16)14(8-12)11(5)6/h7-11,17H,16H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.451 g/mol  logS: -5.4776  SlogP: 3.2088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270944  Sterimol/B1: 2.61379  Sterimol/B2: 3.49903  Sterimol/B3: 5.43056
  Sterimol/B4: 7.15629  Sterimol/L: 11.1251 
 
 Surface and Volume Properties
  Accessible surface: 524.723  Positive charged surface: 360.882  Negative charged surface: 163.842  Volume: 297
  Hydrophobic surface: 297.886  Hydrophilic surface: 226.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.