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OTAVA-ZINC05413399

MMsINC code: MMs02596782

Type: Neutral
Formula: C23H28N2O3S
SMILES:   s1c2CC(CCc2c(C(=O)N2CC(OC(C2)C)C)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C23H28N2O3S/c1-14-9-10-18-19(11-14)29-22(24-21(26)17-7-5-4-6-8-17)20(18)23(27)25-12-15(2)28-16(3)13-25/h4-8,14-16H,9-13H2,1-3H3,(H,24,26)/t14-,15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=104.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.554 g/mol  logS: -5.90995  SlogP: 4.37454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121681  Sterimol/B1: 2.55747  Sterimol/B2: 4.14701  Sterimol/B3: 4.99631
  Sterimol/B4: 11.0391  Sterimol/L: 17.2512 
 
 Surface and Volume Properties
  Accessible surface: 684.278  Positive charged surface: 437.637  Negative charged surface: 246.641  Volume: 398.5
  Hydrophobic surface: 555.699  Hydrophilic surface: 128.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.