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CHEMDIV-ZINC00643885

 MMsINC code: MMs00856324
Type: Neutral
Formula: C22H28N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)NC)c1NC(=O)c1ccccc1C)C(C)(C)C
InChI:   InChI=1/C22H28N2O2S/c1-13-8-6-7-9-15(13)19(25)24-21-18(20(26)23-5)16-11-10-14(22(2,3)4)12-17(16)27-21/h6-9,14H,10-12H2,1-5H3,(H,23,26)(H,24,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=112.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.544 g/mol  logS: -7.08962  SlogP: 4.81936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034946  Sterimol/B1: 2.21991  Sterimol/B2: 3.5205  Sterimol/B3: 3.59115
  Sterimol/B4: 9.99124  Sterimol/L: 18.7109 
 
 Surface and Volume Properties
  Accessible surface: 656.469  Positive charged surface: 432.601  Negative charged surface: 223.868  Volume: 380.125
  Hydrophobic surface: 540.808  Hydrophilic surface: 115.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.