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NCID-ZINC04958401

 MMsINC code: MMs02418603
Type: Neutral
Formula: C30H26N2O6S
SMILES:   S(C(c1ccccc1)c1ccccc1)CC(NC(OCc1ccccc1)=O)C(Oc1ccc([N+](=O)[
O-])cc1)=O
InChI:   InChI=1/C30H26N2O6S/c33-29(38-26-18-16-25(17-19-26)32(35)36)27(31-30(34)37-20-22-10-4-1-5-11-22)21-39-28(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-19,27-28H,20-21H2,(H,31,34)/t27-/m1/s1

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Potential Energy
Epot(MMFF94)=151.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.612 g/mol  logS: -9.06624  SlogP: 6.6799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160666  Sterimol/B1: 2.93862  Sterimol/B2: 5.18587  Sterimol/B3: 5.24923
  Sterimol/B4: 13.5571  Sterimol/L: 18.8786 
 
 Surface and Volume Properties
  Accessible surface: 870.263  Positive charged surface: 444.359  Negative charged surface: 425.904  Volume: 501.625
  Hydrophobic surface: 696.308  Hydrophilic surface: 173.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.