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CHEMSTAR-ZINC04090596

 MMsINC code: MMs01101637
Type: Neutral
Formula: C26H21N3O2S
SMILES:   S=C(Nc1cc(NC(=O)c2ccccc2C)ccc1)NC(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C26H21N3O2S/c1-17-8-2-4-13-21(17)24(30)27-19-11-7-12-20(16-19)28-26(32)29-25(31)23-15-6-10-18-9-3-5-14-22(18)23/h2-16H,1H3,(H,27,30)(H2,28,29,31,32)

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Potential Energy
Epot(MMFF94)=199.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.539 g/mol  logS: -9.14015  SlogP: 5.52732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035066  Sterimol/B1: 2.53271  Sterimol/B2: 3.32895  Sterimol/B3: 4.58468
  Sterimol/B4: 9.14493  Sterimol/L: 21.8169 
 
 Surface and Volume Properties
  Accessible surface: 721.008  Positive charged surface: 387.808  Negative charged surface: 322.844  Volume: 413.375
  Hydrophobic surface: 596.268  Hydrophilic surface: 124.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.