MMsINC Database Search


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

MMsINC code: MMs00839512

Type: Neutral
Formula: C₁₈H₁₇NO₃S

SMILES:

S1CC(=O)N(Cc2ccccc2)C1c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H17NO3S/c1-22-18(21)15-9-7-14(8-10-15)17-19(16(20)12-23-17)11-13-5-3-2-4-6-13/h2-10,17H,11-12H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3285 kcal/mol

Physical Properties
Molecular Weight: 327.404 g/mol	logS: -4.5961	SlogP: 3.6093	Reactive groups: 0

Topological Properties
Globularity: 0.123239	Sterimol/B1: 2.51529	Sterimol/B2: 4.02749	Sterimol/B3: 5.44824
Sterimol/B4: 6.83224	Sterimol/L: 15.9287

Surface and Volume Properties
Accessible surface: 557.176	Positive charged surface: 341.754	Negative charged surface: 215.422	Volume: 308.25
Hydrophobic surface: 441.921	Hydrophilic surface: 115.255

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.