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IFLAB-ZINC04347017

 MMsINC code: MMs02045657
Type: Neutral
Formula: C22H24N2O3S
SMILES:   s1c(nc(C)c1CCNC(=O)c1cc(OC)c(OC)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C22H24N2O3S/c1-14-5-7-16(8-6-14)22-24-15(2)20(28-22)11-12-23-21(25)17-9-10-18(26-3)19(13-17)27-4/h5-10,13H,11-12H2,1-4H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=102.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -5.95666  SlogP: 4.41661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425596  Sterimol/B1: 3.22751  Sterimol/B2: 4.31774  Sterimol/B3: 5.18661
  Sterimol/B4: 5.22599  Sterimol/L: 22.9157 
 
 Surface and Volume Properties
  Accessible surface: 721.414  Positive charged surface: 478.506  Negative charged surface: 242.909  Volume: 383.25
  Hydrophobic surface: 643.346  Hydrophilic surface: 78.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.