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ENAMINE-ZINC03322735

 MMsINC code: MMs01371118
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S1CC(N2C1(CCC2=O)C)C(OCC(=O)c1c2c([nH]c1)c(ccc2)CC)=O
InChI:   InChI=1/C20H22N2O4S/c1-3-12-5-4-6-13-14(9-21-18(12)13)16(23)10-26-19(25)15-11-27-20(2)8-7-17(24)22(15)20/h4-6,9,15,21H,3,7-8,10-11H2,1-2H3/t15-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=86.5499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.88655  SlogP: 2.91017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261527  Sterimol/B1: 2.99146  Sterimol/B2: 3.06294  Sterimol/B3: 5.06464
  Sterimol/B4: 6.35385  Sterimol/L: 18.7769 
 
 Surface and Volume Properties
  Accessible surface: 641.728  Positive charged surface: 376.578  Negative charged surface: 259.19  Volume: 355.125
  Hydrophobic surface: 436.434  Hydrophilic surface: 205.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.