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NCID-ZINC05759349

 MMsINC code: MMs02495341
Type: Ionized
Formula: C27H23N2O4S-
SMILES:   S1C(CC(=O)[O-])C(=O)N(C12c1c(N(Cc3ccccc3)C2=O)cccc1)c1ccc(cc
1)CC
InChI:   InChI=1/C27H24N2O4S/c1-2-18-12-14-20(15-13-18)29-25(32)23(16-24(30)31)34-27(29)21-10-6-7-11-22(21)28(26(27)33)17-19-8-4-3-5-9-19/h3-15,23H,2,16-17H2,1H3,(H,30,31)/p-1/t23-,27-/m0/s1

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Potential Energy
Epot(MMFF94)=104.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.557 g/mol  logS: -7.58575  SlogP: 3.81507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151442  Sterimol/B1: 2.48741  Sterimol/B2: 2.73521  Sterimol/B3: 7.35838
  Sterimol/B4: 10.5876  Sterimol/L: 17.7989 
 
 Surface and Volume Properties
  Accessible surface: 727.257  Positive charged surface: 384.514  Negative charged surface: 342.743  Volume: 442.25
  Hydrophobic surface: 537.597  Hydrophilic surface: 189.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02495340
NCID-ZINC05759349