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IBS-ZINC03154348

 MMsINC code: MMs01870596
Type: Neutral
Formula: C25H19NO3S
SMILES:   s1cc(-c2ccc(cc2)C)c(C(O)=O)c1NC(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C25H19NO3S/c1-16-7-9-19(10-8-16)21-15-30-24(22(21)25(28)29)26-23(27)20-13-11-18(12-14-20)17-5-3-2-4-6-17/h2-15H,1H3,(H,26,27)(H,28,29)

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Potential Energy
Epot(MMFF94)=119.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.497 g/mol  logS: -8.61596  SlogP: 6.34102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112647  Sterimol/B1: 3.02124  Sterimol/B2: 3.13358  Sterimol/B3: 3.36391
  Sterimol/B4: 6.3226  Sterimol/L: 22.5546 
 
 Surface and Volume Properties
  Accessible surface: 688.194  Positive charged surface: 327.07  Negative charged surface: 350.177  Volume: 389.75
  Hydrophobic surface: 578.265  Hydrophilic surface: 109.929
 
 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


MMs01870597
IBS-ZINC03154348