MMsINC Database Search


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MMsINC code: MMs03139788

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

S(=O)(=O)(N1CC(OC1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO3S/c1-13-17(21(18,19)15-10-6-3-7-11-15)12-16(20-13)14-8-4-2-5-9-14/h2-11,13,16H,12H2,1H3/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1981 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -3.56576	SlogP: 2.8903	Reactive groups: 0

Topological Properties
Globularity: 0.0800068	Sterimol/B1: 2.15379	Sterimol/B2: 2.85072	Sterimol/B3: 4.73758
Sterimol/B4: 7.68681	Sterimol/L: 15.6113

Surface and Volume Properties
Accessible surface: 521.946	Positive charged surface: 284.814	Negative charged surface: 237.132	Volume: 280.75
Hydrophobic surface: 441.482	Hydrophilic surface: 80.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.