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PUBCHEM-ZINC04470669

 MMsINC code: MMs03123508
Type: Ionized
Formula: C26H20N3O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)-c1oc(cc1)\C=C/1\C(C)=C(C#N)C(=O
)N(CCc2ccccc2)C\1=O
InChI:   InChI=1/C26H20N3O5S/c1-17-22(15-20-9-12-24(34-20)19-7-10-21(11-8-19)35(28,32)33)25(30)29(26(31)23(17)16-27)14-13-18-5-3-2-4-6-18/h2-12,15H,13-14H2,1H3,(H-,28,32,33)/q-1/b22-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.6504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.528 g/mol  logS: -7.92688  SlogP: 3.75315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11694  Sterimol/B1: 2.49709  Sterimol/B2: 4.22786  Sterimol/B3: 4.57073
  Sterimol/B4: 12.2145  Sterimol/L: 18.1286 
 
 Surface and Volume Properties
  Accessible surface: 760.171  Positive charged surface: 363.145  Negative charged surface: 397.026  Volume: 440.625
  Hydrophobic surface: 540.378  Hydrophilic surface: 219.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03123507
PUBCHEM-ZINC04470669