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IBS-ZINC02425199

 MMsINC code: MMs01859852
Type: Neutral
Formula: C22H27N3OS2
SMILES:   s1c2c(CC(OC2)(CC)C)c2c1nc(SC(C)C)nc2NCc1ccccc1
InChI:   InChI=1/C22H27N3OS2/c1-5-22(4)11-16-17(13-26-22)28-20-18(16)19(24-21(25-20)27-14(2)3)23-12-15-9-7-6-8-10-15/h6-10,14H,5,11-13H2,1-4H3,(H,23,24,25)/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=81.3252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.61 g/mol  logS: -8.01503  SlogP: 6.57807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688909  Sterimol/B1: 3.06853  Sterimol/B2: 3.59451  Sterimol/B3: 3.72162
  Sterimol/B4: 9.72991  Sterimol/L: 16.9811 
 
 Surface and Volume Properties
  Accessible surface: 694.798  Positive charged surface: 435.584  Negative charged surface: 254.211  Volume: 400.875
  Hydrophobic surface: 527.666  Hydrophilic surface: 167.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.