MMsINC Database Search


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MMsINC code: MMs00961752

Type: Neutral
Formula: C₁₉H₂₁NO₄S

SMILES:

S(=O)(=O)(C1(CC1)C(=O)NCc1cc(OC)ccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H21NO4S/c1-14-6-8-17(9-7-14)25(22,23)19(10-11-19)18(21)20-13-15-4-3-5-16(12-15)24-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3581 kcal/mol

Physical Properties
Molecular Weight: 359.446 g/mol	logS: -4.54272	SlogP: 2.89272	Reactive groups: 0

Topological Properties
Globularity: 0.121767	Sterimol/B1: 2.26318	Sterimol/B2: 2.93109	Sterimol/B3: 5.18091
Sterimol/B4: 10.2741	Sterimol/L: 13.9702

Surface and Volume Properties
Accessible surface: 595.776	Positive charged surface: 342.989	Negative charged surface: 252.787	Volume: 337.5
Hydrophobic surface: 463.225	Hydrophilic surface: 132.551

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.