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ASINEX-ZINC06679539

 MMsINC code: MMs00443581
Type: Neutral
Formula: C11H18N2O4S2
SMILES:   s1c(C)c(S(=O)(=O)N(C)C)cc1C(=O)NCCOC
InChI:   InChI=1/C11H18N2O4S2/c1-8-10(19(15,16)13(2)3)7-9(18-8)11(14)12-5-6-17-4/h7H,5-6H2,1-4H3,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.407 g/mol  logS: -1.70727  SlogP: 0.68302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681097  Sterimol/B1: 2.35324  Sterimol/B2: 2.88661  Sterimol/B3: 4.86829
  Sterimol/B4: 6.40096  Sterimol/L: 16.1829 
 
 Surface and Volume Properties
  Accessible surface: 526.845  Positive charged surface: 366.333  Negative charged surface: 160.512  Volume: 268
  Hydrophobic surface: 421.951  Hydrophilic surface: 104.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.