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AURORAFEINCHEMIE-ZINC05116523

 MMsINC code: MMs00472342
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1c2c(N=C(NC2=O)COC(=O)C(NC(=O)Cc2ccccc2)C(C)C)cc1
InChI:   InChI=1/C20H21N3O4S/c1-12(2)17(23-16(24)10-13-6-4-3-5-7-13)20(26)27-11-15-21-14-8-9-28-18(14)19(25)22-15/h3-9,12,17H,10-11H2,1-2H3,(H,23,24)(H,21,22,25)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=89.9783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -5.13898  SlogP: 2.44817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568731  Sterimol/B1: 2.80921  Sterimol/B2: 3.39441  Sterimol/B3: 5.5134
  Sterimol/B4: 5.73173  Sterimol/L: 19.9917 
 
 Surface and Volume Properties
  Accessible surface: 657.749  Positive charged surface: 381.81  Negative charged surface: 275.939  Volume: 365.125
  Hydrophobic surface: 489.564  Hydrophilic surface: 168.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.