MMsINC Database Search


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

MMsINC code: MMs00604306

Type: Neutral
Formula: C₁₉H₂₀N₂OS

SMILES:

S(CC(=O)c1cc(C)c(cc1C)C)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C19H20N2OS/c1-11-5-6-16-17(7-11)21-19(20-16)23-10-18(22)15-9-13(3)12(2)8-14(15)4/h5-9H,10H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.451 kcal/mol

Physical Properties
Molecular Weight: 324.448 g/mol	logS: -7.42265	SlogP: 4.77158	Reactive groups: 0

Topological Properties
Globularity: 0.00887552	Sterimol/B1: 2.49715	Sterimol/B2: 2.52614	Sterimol/B3: 2.52998
Sterimol/B4: 7.22524	Sterimol/L: 17.6569

Surface and Volume Properties
Accessible surface: 603.97	Positive charged surface: 362.077	Negative charged surface: 241.893	Volume: 321.625
Hydrophobic surface: 491.818	Hydrophilic surface: 112.152

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.