MMsINC Database Search


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

MMsINC code: MMs00965633

Type: Tautomer
Formula: C₂₂H₂₁N₃S

SMILES:

S(Cc1cc(ccc1)C)c1nc2c(n1Cc1ccccc1C)cncc2

InChI:

InChI=1/C22H21N3S/c1-16-6-5-8-18(12-16)15-26-22-24-20-10-11-23-13-21(20)25(22)14-19-9-4-3-7-17(19)2/h3-13H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9697 kcal/mol

Physical Properties
Molecular Weight: 359.497 g/mol	logS: -6.54723	SlogP: 5.92154	Reactive groups: 0

Topological Properties
Globularity: 0.138438	Sterimol/B1: 2.41901	Sterimol/B2: 5.40932	Sterimol/B3: 6.2123
Sterimol/B4: 7.16871	Sterimol/L: 14.8528

Surface and Volume Properties
Accessible surface: 650.995	Positive charged surface: 405.371	Negative charged surface: 245.624	Volume: 360
Hydrophobic surface: 584.147	Hydrophilic surface: 66.848

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00965632
CHEMDIV-ZINC04913510