MMsINC Database Search


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

MMsINC code: MMs00717834

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

S(Cc1ccccc1C)CCNC(=O)c1ccccc1

InChI:

InChI=1/C17H19NOS/c1-14-7-5-6-10-16(14)13-20-12-11-18-17(19)15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1074 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -4.76471	SlogP: 3.92462	Reactive groups: 0

Topological Properties
Globularity: 0.0472844	Sterimol/B1: 2.27023	Sterimol/B2: 3.00059	Sterimol/B3: 4.44032
Sterimol/B4: 6.03502	Sterimol/L: 19.1264

Surface and Volume Properties
Accessible surface: 568.23	Positive charged surface: 332.769	Negative charged surface: 235.461	Volume: 291.625
Hydrophobic surface: 496.131	Hydrophilic surface: 72.099

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.