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ENAMINE-ZINC06602520

 MMsINC code: MMs01683710
Type: Neutral
Formula: C21H22N2O5S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)NC(C)c1ccccc1OC
InChI:   InChI=1/C21H22N2O5S/c1-15(19-7-3-4-8-20(19)27-2)23-21(24)16-9-11-18(12-10-16)29(25,26)22-14-17-6-5-13-28-17/h3-13,15,22H,14H2,1-2H3,(H,23,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -5.03395  SlogP: 3.6196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726115  Sterimol/B1: 2.26384  Sterimol/B2: 4.73557  Sterimol/B3: 5.15184
  Sterimol/B4: 7.15438  Sterimol/L: 20.4309 
 
 Surface and Volume Properties
  Accessible surface: 701.394  Positive charged surface: 384.523  Negative charged surface: 316.871  Volume: 377.125
  Hydrophobic surface: 545.793  Hydrophilic surface: 155.601
 
 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.