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NCID-ZINC01700562

 MMsINC code: MMs02330304
Type: Ionized
Formula: C27H23N6O2S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNc1cc(nc2nc(c(nc12)-c1ccccc1)-
c1ccccc1)N
InChI:   InChI=1/C27H23N6O2S/c28-23-17-22(30-16-15-18-11-13-21(14-12-18)36(29,34)35)26-27(31-23)33-25(20-9-5-2-6-10-20)24(32-26)19-7-3-1-4-8-19/h1-14,17H,15-16H2,(H4-,28,29,30,31,33,34,35)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.587 g/mol  logS: -7.83489  SlogP: 4.56717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365714  Sterimol/B1: 2.54124  Sterimol/B2: 3.39435  Sterimol/B3: 3.91746
  Sterimol/B4: 11.6488  Sterimol/L: 22.5863 
 
 Surface and Volume Properties
  Accessible surface: 811.428  Positive charged surface: 454.2  Negative charged surface: 354.185  Volume: 458.875
  Hydrophobic surface: 568.504  Hydrophilic surface: 242.924
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02330303
NCID-ZINC01700562