MMsINC Database Search


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MMsINC code: MMs02710280

Type: Neutral
Formula: C₁₆H₁₉NO₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)c1cc(ccc1OC)C

InChI:

InChI=1/C16H19NO3S/c1-12-4-7-14(8-5-12)11-17-21(18,19)16-10-13(2)6-9-15(16)20-3/h4-10,17H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0354 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -3.98898	SlogP: 3.05694	Reactive groups: 0

Topological Properties
Globularity: 0.104093	Sterimol/B1: 3.03002	Sterimol/B2: 3.65194	Sterimol/B3: 5.56387
Sterimol/B4: 5.76221	Sterimol/L: 16.2533

Surface and Volume Properties
Accessible surface: 550.582	Positive charged surface: 323.509	Negative charged surface: 227.072	Volume: 290
Hydrophobic surface: 469.851	Hydrophilic surface: 80.731

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.