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IBS-ZINC04311957

 MMsINC code: MMs01884135
Type: Neutral
Formula: C24H22N2O3S
SMILES:   s1cccc1C(=O)C1C(N(C(=O)C1=O)c1nc(ccc1)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C24H22N2O3S/c1-14(2)16-9-11-17(12-10-16)21-20(22(27)18-7-5-13-30-18)23(28)24(29)26(21)19-8-4-6-15(3)25-19/h4-14,20-21H,1-3H3/t20-,21-/m1/s1

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Potential Energy
Epot(MMFF94)=93.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.517 g/mol  logS: -6.26234  SlogP: 4.82652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144584  Sterimol/B1: 3.21008  Sterimol/B2: 4.50122  Sterimol/B3: 6.29709
  Sterimol/B4: 6.30746  Sterimol/L: 15.8354 
 
 Surface and Volume Properties
  Accessible surface: 636.731  Positive charged surface: 364.522  Negative charged surface: 272.209  Volume: 392.875
  Hydrophobic surface: 490.835  Hydrophilic surface: 145.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.