MMsINC Database Search


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MMsINC code: MMs01995996

Type: Neutral
Formula: C₁₉H₁₇NO₄S

SMILES:

S(=O)(=O)(NC(=O)COc1cc2c(cc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H17NO4S/c1-14-6-10-18(11-7-14)25(22,23)20-19(21)13-24-17-9-8-15-4-2-3-5-16(15)12-17/h2-12H,13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7567 kcal/mol

Physical Properties
Molecular Weight: 355.414 g/mol	logS: -6.00658	SlogP: 3.03212	Reactive groups: 0

Topological Properties
Globularity: 0.0561534	Sterimol/B1: 2.34419	Sterimol/B2: 2.63909	Sterimol/B3: 5.22197
Sterimol/B4: 7.9594	Sterimol/L: 18.2219

Surface and Volume Properties
Accessible surface: 605.672	Positive charged surface: 314.056	Negative charged surface: 281.078	Volume: 321.125
Hydrophobic surface: 493.97	Hydrophilic surface: 111.702

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.