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CHEMDIV-ZINC06867531

 MMsINC code: MMs01049006
Type: Neutral
Formula: C22H31N3O3S
SMILES:   S(CC(=O)NC(C)(C)C)c1c2c(n(c1)CC(=O)N1CC(OC(C1)C)C)cccc2
InChI:   InChI=1/C22H31N3O3S/c1-15-10-25(11-16(2)28-15)21(27)13-24-12-19(17-8-6-7-9-18(17)24)29-14-20(26)23-22(3,4)5/h6-9,12,15-16H,10-11,13-14H2,1-5H3,(H,23,26)/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.574 g/mol  logS: -4.75687  SlogP: 3.5503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698449  Sterimol/B1: 2.43467  Sterimol/B2: 2.93742  Sterimol/B3: 7.17326
  Sterimol/B4: 9.75051  Sterimol/L: 19.3784 
 
 Surface and Volume Properties
  Accessible surface: 740.441  Positive charged surface: 496.414  Negative charged surface: 238.825  Volume: 413.25
  Hydrophobic surface: 546.642  Hydrophilic surface: 193.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.