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ENAMINE-ZINC01466745

 MMsINC code: MMs01241403
Type: Neutral
Formula: C18H22N2O4S
SMILES:   S=C1NC(C(C(OCC(C)C)=O)=C(N1)C)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C18H22N2O4S/c1-10(2)9-24-17(22)14-11(3)19-18(25)20-15(14)12-5-7-13(8-6-12)16(21)23-4/h5-8,10,15H,9H2,1-4H3,(H2,19,20,25)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.45 g/mol  logS: -4.84668  SlogP: 2.5607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179603  Sterimol/B1: 2.12075  Sterimol/B2: 5.69227  Sterimol/B3: 6.1323
  Sterimol/B4: 7.56211  Sterimol/L: 14.271 
 
 Surface and Volume Properties
  Accessible surface: 609.461  Positive charged surface: 381.113  Negative charged surface: 228.348  Volume: 341.625
  Hydrophobic surface: 390.714  Hydrophilic surface: 218.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.