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IFLAB-ZINC05043493

 MMsINC code: MMs02069827
Type: Neutral
Formula: C22H33N3O2S
SMILES:   S1CCN=C1NC(=O)C(NC(=O)C1CCCCC1)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H33N3O2S/c26-19(17-4-2-1-3-5-17)24-18(20(27)25-21-23-6-7-28-21)22-11-14-8-15(12-22)10-16(9-14)13-22/h14-18H,1-13H2,(H,24,26)(H,23,25,27)/t14-,15+,16-,18-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=76.7481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.591 g/mol  logS: -7.18668  SlogP: 3.4869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107502  Sterimol/B1: 3.53358  Sterimol/B2: 4.24533  Sterimol/B3: 5.23727
  Sterimol/B4: 8.18132  Sterimol/L: 16.2119 
 
 Surface and Volume Properties
  Accessible surface: 648.983  Positive charged surface: 507.385  Negative charged surface: 141.598  Volume: 390.125
  Hydrophobic surface: 542.166  Hydrophilic surface: 106.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.