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CHEMBRIDGE-ZINC02217342

 MMsINC code: MMs00704659
Type: Neutral
Formula: C27H26N2OS2
SMILES:   S1N(C(=S)C2=C1C(N(c1c2cc(OC)cc1)Cc1ccccc1)(C)C)c1ccc(cc1)C
InChI:   InChI=1/C27H26N2OS2/c1-18-10-12-20(13-11-18)29-26(31)24-22-16-21(30-4)14-15-23(22)28(27(2,3)25(24)32-29)17-19-8-6-5-7-9-19/h5-16H,17H2,1-4H3

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Potential Energy
Epot(MMFF94)=221.935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.65 g/mol  logS: -9.34031  SlogP: 7.27572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126617  Sterimol/B1: 3.44497  Sterimol/B2: 5.71814  Sterimol/B3: 6.19896
  Sterimol/B4: 6.5786  Sterimol/L: 18.4654 
 
 Surface and Volume Properties
  Accessible surface: 706.086  Positive charged surface: 417.953  Negative charged surface: 288.133  Volume: 441.25
  Hydrophobic surface: 611.776  Hydrophilic surface: 94.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.