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NCID-ZINC05552615

 MMsINC code: MMs02474652
Type: Ionized
Formula: C19H19N6O2S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(N=Nc2ccc(N(CCC#N)CCC#N)cc2C)cc1
InChI:   InChI=1/C19H19N6O2S/c1-15-14-17(25(12-2-10-20)13-3-11-21)6-9-19(15)24-23-16-4-7-18(8-5-16)28(22,26)27/h4-9,14H,2-3,12-13H2,1H3,(H-,22,26,27)/q-1/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.467 g/mol  logS: -4.13514  SlogP: 4.01579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344791  Sterimol/B1: 2.38901  Sterimol/B2: 3.79589  Sterimol/B3: 4.48101
  Sterimol/B4: 8.58025  Sterimol/L: 19.1714 
 
 Surface and Volume Properties
  Accessible surface: 682.524  Positive charged surface: 347.327  Negative charged surface: 335.197  Volume: 372.375
  Hydrophobic surface: 410.175  Hydrophilic surface: 272.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02474651
NCID-ZINC05552615