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ENAMINE-ZINC03443746

 MMsINC code: MMs01445892
Type: Neutral
Formula: C24H19N3O7S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)COC(=O)c2cc3c(cc2)C(=O)N(Cc2ccccc2)C
3=O)cc1
InChI:   InChI=1/C24H19N3O7S/c25-35(32,33)18-9-7-17(8-10-18)26-21(28)14-34-24(31)16-6-11-19-20(12-16)23(30)27(22(19)29)13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,26,28)(H2,25,32,33)

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Potential Energy
Epot(MMFF94)=74.0894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.496 g/mol  logS: -6.3074  SlogP: 2.1921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324943  Sterimol/B1: 2.45281  Sterimol/B2: 4.2259  Sterimol/B3: 5.23548
  Sterimol/B4: 5.92472  Sterimol/L: 24.0521 
 
 Surface and Volume Properties
  Accessible surface: 773.514  Positive charged surface: 411.746  Negative charged surface: 361.768  Volume: 420.5
  Hydrophobic surface: 478.556  Hydrophilic surface: 294.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01445893
ENAMINE-ZINC03443746