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NCID-ZINC01608181

 MMsINC code: MMs02259713
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+/m1/s1

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Potential Energy
Epot(MMFF94)=104.964 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: 0.191435  Sterimol/B1: 2.39211  Sterimol/B2: 4.10641  Sterimol/B3: 6.06856
  Sterimol/B4: 11.156  Sterimol/L: 17.5581 
 
 Surface and Volume Properties
  Accessible surface: 728.213  Positive charged surface: 377.545  Negative charged surface: 350.668  Volume: 441.375
  Hydrophobic surface: 541.732  Hydrophilic surface: 186.481
 
 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:


MMs02259712
NCID-ZINC01608181