MMsINC Database Search


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MMsINC code: MMs01511514

Type: Neutral
Formula: C₁₉H₂₃NO₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(Oc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C19H23NO4S/c1-5-20(6-2)25(22,23)18-9-7-8-16(13-18)19(21)24-17-11-10-14(3)15(4)12-17/h7-13H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.688 kcal/mol

Physical Properties
Molecular Weight: 361.462 g/mol	logS: -5.01476	SlogP: 3.55314	Reactive groups: 0

Topological Properties
Globularity: 0.0455501	Sterimol/B1: 2.53068	Sterimol/B2: 2.75328	Sterimol/B3: 4.85222
Sterimol/B4: 7.35961	Sterimol/L: 18.709

Surface and Volume Properties
Accessible surface: 625.7	Positive charged surface: 363.008	Negative charged surface: 262.692	Volume: 345.5
Hydrophobic surface: 502.99	Hydrophilic surface: 122.71

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.