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COMGENEX-ZINC06734639

 MMsINC code: MMs01197264
Type: Neutral
Formula: C21H23N3O2S2
SMILES:   s1c(nnc1SCc1ccc(cc1)C(C)C)NC(=O)COCc1ccccc1
InChI:   InChI=1/C21H23N3O2S2/c1-15(2)18-10-8-17(9-11-18)14-27-21-24-23-20(28-21)22-19(25)13-26-12-16-6-4-3-5-7-16/h3-11,15H,12-14H2,1-2H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=86.1045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.566 g/mol  logS: -8.33112  SlogP: 5.6419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234437  Sterimol/B1: 3.1924  Sterimol/B2: 3.35176  Sterimol/B3: 4.21188
  Sterimol/B4: 7.20683  Sterimol/L: 23.8736 
 
 Surface and Volume Properties
  Accessible surface: 745.491  Positive charged surface: 431.108  Negative charged surface: 314.383  Volume: 392.125
  Hydrophobic surface: 550.108  Hydrophilic surface: 195.383
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.