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ENAMINE-ZINC03181505

 MMsINC code: MMs01297800
Type: Neutral
Formula: C27H22N4O3S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(=O)\N=C\1/N=C2N(Cc3c/1cccc3
)C=CC=C2
InChI:   InChI=1/C27H22N4O3S/c32-27(21-12-8-13-23(17-21)35(33,34)28-18-20-9-2-1-3-10-20)30-26-24-14-5-4-11-22(24)19-31-16-7-6-15-25(31)29-26/h1-17,28H,18-19H2/b30-26-

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Potential Energy
Epot(MMFF94)=111.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.564 g/mol  logS: -6.81259  SlogP: 4.5825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940745  Sterimol/B1: 3.10388  Sterimol/B2: 3.88181  Sterimol/B3: 6.80976
  Sterimol/B4: 8.45687  Sterimol/L: 18.9814 
 
 Surface and Volume Properties
  Accessible surface: 776.482  Positive charged surface: 410.266  Negative charged surface: 366.216  Volume: 442.375
  Hydrophobic surface: 643.239  Hydrophilic surface: 133.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.