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ENAMINE-ZINC05517110

 MMsINC code: MMs01619303
Type: Neutral
Formula: C13H14N2O2S2
SMILES:   s1cccc1\C=N\c1cc(S(=O)(=O)N(C)C)ccc1
InChI:   InChI=1/C13H14N2O2S2/c1-15(2)19(16,17)13-7-3-5-11(9-13)14-10-12-6-4-8-18-12/h3-10H,1-2H3/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -3.02985  SlogP: 2.749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700368  Sterimol/B1: 2.04818  Sterimol/B2: 2.97762  Sterimol/B3: 4.3788
  Sterimol/B4: 7.58483  Sterimol/L: 15.6066 
 
 Surface and Volume Properties
  Accessible surface: 518.335  Positive charged surface: 293.767  Negative charged surface: 224.568  Volume: 265
  Hydrophobic surface: 443.203  Hydrophilic surface: 75.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.