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IFLAB-ZINC04315457

 MMsINC code: MMs02039599
Type: Neutral
Formula: C21H23N3O4S
SMILES:   S(CCNC(=O)c1cc(OC)cc(OC)c1)c1[nH]c(cn1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H23N3O4S/c1-26-16-6-4-14(5-7-16)19-13-23-21(24-19)29-9-8-22-20(25)15-10-17(27-2)12-18(11-15)28-3/h4-7,10-13H,8-9H2,1-3H3,(H,22,25)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -6.09903  SlogP: 3.6246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00333254  Sterimol/B1: 2.37438  Sterimol/B2: 2.37935  Sterimol/B3: 4.8339
  Sterimol/B4: 5.77962  Sterimol/L: 25.6142 
 
 Surface and Volume Properties
  Accessible surface: 738.224  Positive charged surface: 525.927  Negative charged surface: 212.297  Volume: 388
  Hydrophobic surface: 582.148  Hydrophilic surface: 156.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.