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ENAMINE-ZINC06561071

 MMsINC code: MMs01674672
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S1\C(\NC(=O)C1CC(=O)Nc1ccc(cc1)C(=O)C)=N/Cc1ccccc1OC
InChI:   InChI=1/C21H21N3O4S/c1-13(25)14-7-9-16(10-8-14)23-19(26)11-18-20(27)24-21(29-18)22-12-15-5-3-4-6-17(15)28-2/h3-10,18H,11-12H2,1-2H3,(H,23,26)(H,22,24,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -5.45077  SlogP: 3.2806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466057  Sterimol/B1: 3.48602  Sterimol/B2: 3.88468  Sterimol/B3: 4.02665
  Sterimol/B4: 7.68064  Sterimol/L: 21.1187 
 
 Surface and Volume Properties
  Accessible surface: 702.47  Positive charged surface: 425.48  Negative charged surface: 276.99  Volume: 378.625
  Hydrophobic surface: 499.977  Hydrophilic surface: 202.493
 
 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.