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ENAMINE-ZINC03317651

 MMsINC code: MMs01368044
Type: Ionized
Formula: C20H18N3O6S2-
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)\C=C\C(=O)Nc1ccc(S(=O)([O-])=[
NH])cc1
InChI:   InChI=1/C20H19N3O6S2/c21-30(25,26)18-10-6-16(7-11-18)23-20(24)12-5-15-3-8-19(9-4-15)31(27,28)22-14-17-2-1-13-29-17/h1-13,22H,14H2,(H3,21,23,24,25,26)/p-1/b12-5+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.511 g/mol  logS: -5.46914  SlogP: 2.648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429762  Sterimol/B1: 2.30821  Sterimol/B2: 2.90782  Sterimol/B3: 4.88312
  Sterimol/B4: 8.52908  Sterimol/L: 21.7149 
 
 Surface and Volume Properties
  Accessible surface: 726.288  Positive charged surface: 320.621  Negative charged surface: 405.667  Volume: 392.625
  Hydrophobic surface: 478.09  Hydrophilic surface: 248.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 3  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: 0
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Parent related molecule:


MMs01368043
ENAMINE-ZINC03317651