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ENAMINE-ZINC03513648

 MMsINC code: MMs01484610
Type: Neutral
Formula: C20H18N2O5S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)COC(=O)c1nc2c(cc1)cccc2
InChI:   InChI=1/C20H18N2O5S/c1-11-12(2)28-18(17(11)20(25)26-3)22-16(23)10-27-19(24)15-9-8-13-6-4-5-7-14(13)21-15/h4-9H,10H2,1-3H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=118.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.439 g/mol  logS: -5.3251  SlogP: 3.49524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00879909  Sterimol/B1: 2.9755  Sterimol/B2: 3.26959  Sterimol/B3: 4.61188
  Sterimol/B4: 6.72558  Sterimol/L: 19.1024 
 
 Surface and Volume Properties
  Accessible surface: 684.815  Positive charged surface: 397.22  Negative charged surface: 282.059  Volume: 356.625
  Hydrophobic surface: 542.58  Hydrophilic surface: 142.235
 
 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.