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PUBCHEM-ZINC06484025

 MMsINC code: MMs03760298
Type: Ionized
Formula: C25H22NO3S-
SMILES:   S(Cc1c2c(c3c(cc2)cccc3)c(c2c1cccc2)C)CC(NC(=O)C)C(=O)[O-]
InChI:   InChI=1/C25H23NO3S/c1-15-18-8-5-6-10-20(18)22(13-30-14-23(25(28)29)26-16(2)27)21-12-11-17-7-3-4-9-19(17)24(15)21/h3-12,23H,13-14H2,1-2H3,(H,26,27)(H,28,29)/p-1/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=121.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -8.8941  SlogP: 4.20882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788756  Sterimol/B1: 3.48332  Sterimol/B2: 4.46759  Sterimol/B3: 6.04828
  Sterimol/B4: 7.82024  Sterimol/L: 15.5546 
 
 Surface and Volume Properties
  Accessible surface: 680.271  Positive charged surface: 345.887  Negative charged surface: 304.671  Volume: 400.875
  Hydrophobic surface: 531.352  Hydrophilic surface: 148.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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: 1
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Parent related molecule:


MMs03760297
PUBCHEM-ZINC06484025