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PUBCHEM-ZINC01367306

 MMsINC code: MMs02799976
Type: Neutral
Formula: C22H27N3O2S
SMILES:   s1c(C(=O)N(C(C(=O)NC2CCCC2)c2ccccc2)CC=C)c(nc1C)C
InChI:   InChI=1/C22H27N3O2S/c1-4-14-25(22(27)20-15(2)23-16(3)28-20)19(17-10-6-5-7-11-17)21(26)24-18-12-8-9-13-18/h4-7,10-11,18-19H,1,8-9,12-14H2,2-3H3,(H,24,26)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=155.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.543 g/mol  logS: -4.14587  SlogP: 4.28374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15368  Sterimol/B1: 2.4054  Sterimol/B2: 3.05709  Sterimol/B3: 7.00342
  Sterimol/B4: 8.93535  Sterimol/L: 17.1208 
 
 Surface and Volume Properties
  Accessible surface: 659.931  Positive charged surface: 425.366  Negative charged surface: 234.564  Volume: 390.125
  Hydrophobic surface: 579.979  Hydrophilic surface: 79.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.