MMsINC Database Search


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

MMsINC code: MMs00495033

Type: Tautomer
Formula: C₁₅H₁₆N₂OS

SMILES:

s1c2c(CCC2)c(C(=O)Nc2ccccc2C)c1N

InChI:

InChI=1/C15H16N2OS/c1-9-5-2-3-7-11(9)17-15(18)13-10-6-4-8-12(10)19-14(13)16/h2-3,5,7H,4,6,8,16H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5326 kcal/mol

Physical Properties
Molecular Weight: 272.372 g/mol	logS: -3.77482	SlogP: 3.37966	Reactive groups: 0

Topological Properties
Globularity: 0.105889	Sterimol/B1: 2.44315	Sterimol/B2: 2.52145	Sterimol/B3: 4.95208
Sterimol/B4: 7.22409	Sterimol/L: 14.2358

Surface and Volume Properties
Accessible surface: 496.741	Positive charged surface: 308.12	Negative charged surface: 188.62	Volume: 261.5
Hydrophobic surface: 415.545	Hydrophilic surface: 81.196

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

search links for this molecule:

Parent related molecule:

MMs00495031
CHEMBLOCK-ZINC00083255