MMsINC Database Search


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MMsINC code: MMs00921027

Type: Tautomer
Formula: C₁₈H₁₅N₃S

SMILES:

s1cccc1-c1nc2n(C=CC=C2)c1Nc1ccc(cc1)C

InChI:

InChI=1/C18H15N3S/c1-13-7-9-14(10-8-13)19-18-17(15-5-4-12-22-15)20-16-6-2-3-11-21(16)18/h2-12,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8149 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -5.03895	SlogP: 5.16112	Reactive groups: 0

Topological Properties
Globularity: 0.122431	Sterimol/B1: 2.66514	Sterimol/B2: 4.95626	Sterimol/B3: 6.45177
Sterimol/B4: 6.93287	Sterimol/L: 13.1064

Surface and Volume Properties
Accessible surface: 544.621	Positive charged surface: 295.704	Negative charged surface: 248.917	Volume: 296.25
Hydrophobic surface: 509.977	Hydrophilic surface: 34.644

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1

search links for this molecule:

Parent related molecule:

MMs00921026
CHEMDIV-ZINC03911630