MMsINC Database Search


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

MMsINC code: MMs02302027

Type: Neutral
Formula: C₁₇H₁₉NO₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CCC(OC)=O)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO4S/c1-13-3-10-16(11-4-13)23(20,21)18-15-8-5-14(6-9-15)7-12-17(19)22-2/h3-6,8-11,18H,7,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6012 kcal/mol

Physical Properties
Molecular Weight: 333.408 g/mol	logS: -3.84576	SlogP: 2.90139	Reactive groups: 1

Topological Properties
Globularity: 0.059644	Sterimol/B1: 2.14515	Sterimol/B2: 3.40371	Sterimol/B3: 3.50238
Sterimol/B4: 8.30789	Sterimol/L: 17.4325

Surface and Volume Properties
Accessible surface: 585.008	Positive charged surface: 365.957	Negative charged surface: 219.051	Volume: 311.625
Hydrophobic surface: 458.876	Hydrophilic surface: 126.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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.