MMsINC Database Search


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MMsINC code: MMs02099070

Type: Tautomer
Formula: C₁₈H₁₅N₃S

SMILES:

s1c(-c2nc3n(c2)C=CC(=C3)C)c(nc1-c1ccccc1)C

InChI:

InChI=1/C18H15N3S/c1-12-8-9-21-11-15(20-16(21)10-12)17-13(2)19-18(22-17)14-6-4-3-5-7-14/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5416 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -5.17878	SlogP: 4.86962	Reactive groups: 0

Topological Properties
Globularity: 0.00379471	Sterimol/B1: 2.37457	Sterimol/B2: 2.511	Sterimol/B3: 4.39551
Sterimol/B4: 4.9776	Sterimol/L: 18.8027

Surface and Volume Properties
Accessible surface: 555.914	Positive charged surface: 313.178	Negative charged surface: 242.736	Volume: 296.875
Hydrophobic surface: 514.226	Hydrophilic surface: 41.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02099069
KEYORGANICS-ZINC01390126