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ENAMINE-ZINC03285940

 MMsINC code: MMs01350550
Type: Neutral
Formula: C21H30N2O4S
SMILES:   S\1CC(N(C(=O)\C=C\c2cc(OC)c(OC)cc2)/C/1=N/CCCOCC)(C)C
InChI:   InChI=1/C21H30N2O4S/c1-6-27-13-7-12-22-20-23(21(2,3)15-28-20)19(24)11-9-16-8-10-17(25-4)18(14-16)26-5/h8-11,14H,6-7,12-13,15H2,1-5H3/b11-9+,22-20-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.547 g/mol  logS: -5.0364  SlogP: 3.8536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075172  Sterimol/B1: 2.33613  Sterimol/B2: 2.42555  Sterimol/B3: 4.88022
  Sterimol/B4: 13.5811  Sterimol/L: 15.5133 
 
 Surface and Volume Properties
  Accessible surface: 732.145  Positive charged surface: 538.94  Negative charged surface: 193.205  Volume: 401
  Hydrophobic surface: 594.051  Hydrophilic surface: 138.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.