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NCID-ZINC01699630

 MMsINC code: MMs02329636
Type: Ionized
Formula: C26H21N6O2S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CNc1cc(nc2nc(c(nc12)-c1ccccc1)-c
1ccccc1)N
InChI:   InChI=1/C26H21N6O2S/c27-22-15-21(29-16-17-11-13-20(14-12-17)35(28,33)34)25-26(30-22)32-24(19-9-5-2-6-10-19)23(31-25)18-7-3-1-4-8-18/h1-15H,16H2,(H4-,27,28,29,30,32,33,34)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.56 g/mol  logS: -7.77342  SlogP: 4.7911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492157  Sterimol/B1: 2.56918  Sterimol/B2: 3.04163  Sterimol/B3: 3.72598
  Sterimol/B4: 12.2772  Sterimol/L: 19.9901 
 
 Surface and Volume Properties
  Accessible surface: 772.176  Positive charged surface: 419.697  Negative charged surface: 348.873  Volume: 439.625
  Hydrophobic surface: 528.292  Hydrophilic surface: 243.884
 
 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:


MMs02329635
NCID-ZINC01699630