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PUBCHEM-ZINC02917449

 MMsINC code: MMs02959149
Type: Ionized
Formula: C29H23N2O6S-
SMILES:   S\1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccc(cc2)C)C(=O)/C/1=C\c1oc(c
c1)-c1cc(ccc1)C(=O)[O-]
InChI:   InChI=1/C29H24N2O6S/c1-4-36-28(35)24-17(3)30-29-31(25(24)18-10-8-16(2)9-11-18)26(32)23(38-29)15-21-12-13-22(37-21)19-6-5-7-20(14-19)27(33)34/h5-15,25H,4H2,1-3H3,(H,33,34)/p-1/b23-15-/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=49.5186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 527.577 g/mol  logS: -9.1704  SlogP: 4.57832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104309  Sterimol/B1: 2.31963  Sterimol/B2: 4.74108  Sterimol/B3: 7.59892
  Sterimol/B4: 7.9099  Sterimol/L: 20.5116 
 
 Surface and Volume Properties
  Accessible surface: 828.422  Positive charged surface: 442.586  Negative charged surface: 385.836  Volume: 483.5
  Hydrophobic surface: 621.55  Hydrophilic surface: 206.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02959148
PUBCHEM-ZINC02917449