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ENAMINE-ZINC06553442

 MMsINC code: MMs01673073
Type: Neutral
Formula: C21H23N3O4S
SMILES:   S1(=O)(=O)CC(NC(=O)Cn2c3c(nc2COc2ccccc2)cccc3)(CC1)C
InChI:   InChI=1/C21H23N3O4S/c1-21(11-12-29(26,27)15-21)23-20(25)13-24-18-10-6-5-9-17(18)22-19(24)14-28-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3,(H,23,25)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -4.31025  SlogP: 2.8415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135396  Sterimol/B1: 2.66401  Sterimol/B2: 3.51828  Sterimol/B3: 4.59834
  Sterimol/B4: 10.3243  Sterimol/L: 15.0277 
 
 Surface and Volume Properties
  Accessible surface: 647.878  Positive charged surface: 366.889  Negative charged surface: 280.989  Volume: 378.125
  Hydrophobic surface: 513.602  Hydrophilic surface: 134.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.