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CHEMDIV-ZINC02909643

 MMsINC code: MMs00889212
Type: Neutral
Formula: C22H24N2O2S2
SMILES:   s1c2c(CCCCC2)c(C(=O)Nc2ccccc2OC)c1NCc1sccc1
InChI:   InChI=1/C22H24N2O2S2/c1-26-18-11-6-5-10-17(18)24-21(25)20-16-9-3-2-4-12-19(16)28-22(20)23-14-15-8-7-13-27-15/h5-8,10-11,13,23H,2-4,9,12,14H2,1H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=107.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.578 g/mol  logS: -6.34532  SlogP: 6.21784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133516  Sterimol/B1: 2.26267  Sterimol/B2: 2.31398  Sterimol/B3: 6.20239
  Sterimol/B4: 10.9717  Sterimol/L: 16.0063 
 
 Surface and Volume Properties
  Accessible surface: 698.89  Positive charged surface: 435.617  Negative charged surface: 263.272  Volume: 387.875
  Hydrophobic surface: 656.355  Hydrophilic surface: 42.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.