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ENAMINE-ZINC03380723

 MMsINC code: MMs01406728
Type: Neutral
Formula: C20H21N3O5S
SMILES:   S1(=O)(=O)N=C(NC(C(OCC(=O)NCc2ccc(cc2)C)=O)C)c2c1cccc2
InChI:   InChI=1/C20H21N3O5S/c1-13-7-9-15(10-8-13)11-21-18(24)12-28-20(25)14(2)22-19-16-5-3-4-6-17(16)29(26,27)23-19/h3-10,14H,11-12H2,1-2H3,(H,21,24)(H,22,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=68.6264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -5.177  SlogP: 1.54802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289323  Sterimol/B1: 3.43939  Sterimol/B2: 3.98003  Sterimol/B3: 4.20142
  Sterimol/B4: 5.96851  Sterimol/L: 22.7344 
 
 Surface and Volume Properties
  Accessible surface: 718.123  Positive charged surface: 395.207  Negative charged surface: 322.915  Volume: 372.875
  Hydrophobic surface: 504.785  Hydrophilic surface: 213.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.