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ANALYTICONDISCOVERY-ZINC04260749

 MMsINC code: MMs00034754
Type: Neutral
Formula: C20H21N3O5S
SMILES:   S(=O)(=O)(N1C2C(NC(=O)N(Cc3ccccc3)C2=O)CC1)c1ccc(OC)cc1
InChI:   InChI=1/C20H21N3O5S/c1-28-15-7-9-16(10-8-15)29(26,27)23-12-11-17-18(23)19(24)22(20(25)21-17)13-14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3,(H,21,25)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -3.91128  SlogP: 1.8452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871768  Sterimol/B1: 2.97423  Sterimol/B2: 4.12954  Sterimol/B3: 5.74213
  Sterimol/B4: 6.45844  Sterimol/L: 18.0021 
 
 Surface and Volume Properties
  Accessible surface: 640.432  Positive charged surface: 404.407  Negative charged surface: 236.025  Volume: 364
  Hydrophobic surface: 503.011  Hydrophilic surface: 137.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.