MMsINC Database Search


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MMsINC code: MMs01868802

Type: Tautomer
Formula: C₂₂H₁₈N₆S

SMILES:

S(Cc1[nH]c2c(n1)cccc2)c1nnc(n1-c1ccc(cc1)C)-c1cccnc1

InChI:

InChI=1/C22H18N6S/c1-15-8-10-17(11-9-15)28-21(16-5-4-12-23-13-16)26-27-22(28)29-14-20-24-18-6-2-3-7-19(18)25-20/h2-13H,14H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.272 kcal/mol

Physical Properties
Molecular Weight: 398.494 g/mol	logS: -7.24525	SlogP: 5.07272	Reactive groups: 0

Topological Properties
Globularity: 0.0492963	Sterimol/B1: 2.06092	Sterimol/B2: 3.8829	Sterimol/B3: 4.02184
Sterimol/B4: 10.108	Sterimol/L: 19.5241

Surface and Volume Properties
Accessible surface: 675.974	Positive charged surface: 394.805	Negative charged surface: 281.168	Volume: 374.5
Hydrophobic surface: 545.537	Hydrophilic surface: 130.437

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs01868801
IBS-ZINC02453128