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CHEMSTAR-ZINC04363081

 MMsINC code: MMs01111953
Type: Neutral
Formula: C22H26N2O2S
SMILES:   s1c(C)c(nc1NC(=O)C12CC3CC(C1)CC(C2)C3)-c1ccc(OC)cc1
InChI:   InChI=1/C22H26N2O2S/c1-13-19(17-3-5-18(26-2)6-4-17)23-21(27-13)24-20(25)22-10-14-7-15(11-22)9-16(8-14)12-22/h3-6,14-16H,7-12H2,1-2H3,(H,23,24,25)/t14-,15+,16-,22-

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Potential Energy
Epot(MMFF94)=93.3195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.528 g/mol  logS: -7.21516  SlogP: 5.28202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413978  Sterimol/B1: 2.34934  Sterimol/B2: 3.198  Sterimol/B3: 4.22479
  Sterimol/B4: 7.30752  Sterimol/L: 19.6109 
 
 Surface and Volume Properties
  Accessible surface: 628.13  Positive charged surface: 444.759  Negative charged surface: 183.371  Volume: 365.875
  Hydrophobic surface: 572.293  Hydrophilic surface: 55.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.