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IFLAB-ZINC02457700

 MMsINC code: MMs01990783
Type: Neutral
Formula: C26H21N3O7S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(ccc1)C(O)=O)c1ccc(N2C(=O)c3c(c
ccc3)C2=O)cc1
InChI:   InChI=1/C26H21N3O7S/c30-23(17-4-3-5-18(16-17)26(33)34)27-12-14-28(15-13-27)37(35,36)20-10-8-19(9-11-20)29-24(31)21-6-1-2-7-22(21)25(29)32/h1-11,16H,12-15H2,(H,33,34)

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Potential Energy
Epot(MMFF94)=136.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.534 g/mol  logS: -5.62487  SlogP: 2.3321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0671762  Sterimol/B1: 3.6523  Sterimol/B2: 3.68843  Sterimol/B3: 5.94919
  Sterimol/B4: 6.45946  Sterimol/L: 21.7278 
 
 Surface and Volume Properties
  Accessible surface: 758.474  Positive charged surface: 409.535  Negative charged surface: 348.94  Volume: 442.25
  Hydrophobic surface: 506.792  Hydrophilic surface: 251.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01990784
IFLAB-ZINC02457700