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PUBCHEM-ZINC03310956

 MMsINC code: MMs03011557
Type: Ionized
Formula: C26H23N6O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(-n2c3nc4c(nc3c(C(=O)NCCc3ccc(OC)cc3)
c2N)cccc4)cc1
InChI:   InChI=1/C26H24N6O4S/c1-36-18-10-6-16(7-11-18)14-15-29-26(33)22-23-25(31-21-5-3-2-4-20(21)30-23)32(24(22)27)17-8-12-19(13-9-17)37(28,34)35/h2-13H,14-15H2,1H3,(H5,27,28,29,30,33,34,35)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.574 g/mol  logS: -6.67929  SlogP: 3.10857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237185  Sterimol/B1: 2.73315  Sterimol/B2: 4.15235  Sterimol/B3: 6.47654
  Sterimol/B4: 8.79851  Sterimol/L: 23.0094 
 
 Surface and Volume Properties
  Accessible surface: 810.977  Positive charged surface: 462.218  Negative charged surface: 348.759  Volume: 460.125
  Hydrophobic surface: 589.128  Hydrophilic surface: 221.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03011556
PUBCHEM-ZINC03310956