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ENAMINE-ZINC03418908

 MMsINC code: MMs01430705
Type: Neutral
Formula: C24H19N3O2S
SMILES:   S(C)c1ccc(cc1)-c1nc(O)c-2n1N(Cc1ccccc1)C(=O)c1c-2cccc1
InChI:   InChI=1/C24H19N3O2S/c1-30-18-13-11-17(12-14-18)22-25-23(28)21-19-9-5-6-10-20(19)24(29)26(27(21)22)15-16-7-3-2-4-8-16/h2-14,28H,15H2,1H3

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Potential Energy
Epot(MMFF94)=139.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.501 g/mol  logS: -8.00346  SlogP: 5.203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792175  Sterimol/B1: 3.04256  Sterimol/B2: 3.88389  Sterimol/B3: 4.39692
  Sterimol/B4: 8.58546  Sterimol/L: 17.5127 
 
 Surface and Volume Properties
  Accessible surface: 632.461  Positive charged surface: 333.595  Negative charged surface: 298.865  Volume: 381.625
  Hydrophobic surface: 480.435  Hydrophilic surface: 152.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.