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MAYBRIDGE-ZINC01032665

 MMsINC code: MMs02149925
Type: Neutral
Formula: C24H18N4O3S
SMILES:   S(=O)(=O)(N)c1cc(ccc1)-c1oc(cc1)C1n2c(nc3c2cccc3)-c2c(N1)ccc
c2
InChI:   InChI=1/C24H18N4O3S/c25-32(29,30)16-7-5-6-15(14-16)21-12-13-22(31-21)24-26-18-9-2-1-8-17(18)23-27-19-10-3-4-11-20(19)28(23)24/h1-14,24,26H,(H2,25,29,30)/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=74.7784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.499 g/mol  logS: -8.35154  SlogP: 4.6786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150696  Sterimol/B1: 2.23466  Sterimol/B2: 4.18774  Sterimol/B3: 4.85946
  Sterimol/B4: 9.78708  Sterimol/L: 15.975 
 
 Surface and Volume Properties
  Accessible surface: 666.432  Positive charged surface: 361.091  Negative charged surface: 305.34  Volume: 392.5
  Hydrophobic surface: 498.141  Hydrophilic surface: 168.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02149926
MAYBRIDGE-ZINC01032665