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CHEMDIV-ZINC07005639

 MMsINC code: MMs01070930
Type: Neutral
Formula: C21H26N2O5S
SMILES:   S(=O)(=O)(N(C(CCc1occc1)C)C)c1cc(ccc1OC)-c1onc(C)c1C
InChI:   InChI=1/C21H26N2O5S/c1-14(8-10-18-7-6-12-27-18)23(4)29(24,25)20-13-17(9-11-19(20)26-5)21-15(2)16(3)22-28-21/h6-7,9,11-14H,8,10H2,1-5H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=84.8317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -4.97413  SlogP: 4.20181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.303719  Sterimol/B1: 4.40912  Sterimol/B2: 5.47633  Sterimol/B3: 5.80603
  Sterimol/B4: 6.29893  Sterimol/L: 15.1449 
 
 Surface and Volume Properties
  Accessible surface: 643.598  Positive charged surface: 390.23  Negative charged surface: 253.368  Volume: 392.375
  Hydrophobic surface: 539.186  Hydrophilic surface: 104.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.