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ENAMINE-ZINC03359992

 MMsINC code: MMs01395315
Type: Neutral
Formula: C26H23N3O4S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)COC(=O)C(NC(=O)c2ccccc2)C)cc1)C
InChI:   InChI=1/C26H23N3O4S/c1-16-8-13-21-22(14-16)34-25(29-21)19-9-11-20(12-10-19)28-23(30)15-33-26(32)17(2)27-24(31)18-6-4-3-5-7-18/h3-14,17H,15H2,1-2H3,(H,27,31)(H,28,30)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=119.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.553 g/mol  logS: -8.10751  SlogP: 4.57192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0097725  Sterimol/B1: 2.98117  Sterimol/B2: 3.50576  Sterimol/B3: 3.7967
  Sterimol/B4: 5.94458  Sterimol/L: 27.8461 
 
 Surface and Volume Properties
  Accessible surface: 819.398  Positive charged surface: 459.138  Negative charged surface: 360.26  Volume: 440.875
  Hydrophobic surface: 658.085  Hydrophilic surface: 161.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.