MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01693809

Type: Tautomer
Formula: C₁₉H₂₂N₄S

SMILES:

S=C(Nc1ccc(cc1)C)Nc1cc2nc([nH]c2cc1)C(C)(C)C

InChI:

InChI=1/C19H22N4S/c1-12-5-7-13(8-6-12)20-18(24)21-14-9-10-15-16(11-14)23-17(22-15)19(2,3)4/h5-11H,1-4H3,(H,22,23)(H2,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.607 kcal/mol

Physical Properties
Molecular Weight: 338.479 g/mol	logS: -5.95991	SlogP: 4.97772	Reactive groups: 0

Topological Properties
Globularity: 0.0307769	Sterimol/B1: 2.43656	Sterimol/B2: 3.23927	Sterimol/B3: 3.95985
Sterimol/B4: 7.89079	Sterimol/L: 17.9946

Surface and Volume Properties
Accessible surface: 619.476	Positive charged surface: 380.637	Negative charged surface: 238.839	Volume: 335.875
Hydrophobic surface: 454.242	Hydrophilic surface: 165.234

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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:

MMs01693808
ENAMINE-ZINC06653619