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PUBCHEM-ZINC02177620

 MMsINC code: MMs02881509
Type: Neutral
Formula: C25H25N3O5S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C)CC(=O)N\N=C\c1ccccc1C(O)=O)c1ccc(cc
1)C
InChI:   InChI=1/C25H25N3O5S/c1-18-7-11-20(12-8-18)16-28(34(32,33)22-13-9-19(2)10-14-22)17-24(29)27-26-15-21-5-3-4-6-23(21)25(30)31/h3-15H,16-17H2,1-2H3,(H,27,29)(H,30,31)/b26-15+

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Potential Energy
Epot(MMFF94)=120.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.557 g/mol  logS: -6.16329  SlogP: 3.60924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446518  Sterimol/B1: 2.4188  Sterimol/B2: 3.75929  Sterimol/B3: 3.97106
  Sterimol/B4: 12.185  Sterimol/L: 20.043 
 
 Surface and Volume Properties
  Accessible surface: 761.638  Positive charged surface: 446.134  Negative charged surface: 315.504  Volume: 445.125
  Hydrophobic surface: 572.479  Hydrophilic surface: 189.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules


MMs02881510
PUBCHEM-ZINC02177620