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IFLAB-ZINC02457700

 MMsINC code: MMs01990784
Type: Ionized
Formula: C26H20N3O7S-
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(ccc1)C(=O)[O-])c1ccc(N2C(=O)c3
c(cccc3)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)/p-1

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Potential Energy
Epot(MMFF94)=96.2395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.526 g/mol  logS: -5.88532  SlogP: 0.9974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724785  Sterimol/B1: 3.76402  Sterimol/B2: 4.20502  Sterimol/B3: 5.25887
  Sterimol/B4: 8.50594  Sterimol/L: 21.2127 
 
 Surface and Volume Properties
  Accessible surface: 750.492  Positive charged surface: 376.263  Negative charged surface: 374.229  Volume: 445.5
  Hydrophobic surface: 494.873  Hydrophilic surface: 255.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs01990783
IFLAB-ZINC02457700