MMsINC Database Search


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MMsINC code: MMs01590231

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(OCC)cc1

InChI:

InChI=1/C16H17NO3S/c1-2-20-14-7-9-15(10-8-14)21(18,19)17-12-11-13-5-3-4-6-16(13)17/h3-10H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5673 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -3.68376	SlogP: 2.83667	Reactive groups: 0

Topological Properties
Globularity: 0.110149	Sterimol/B1: 2.68543	Sterimol/B2: 4.2123	Sterimol/B3: 4.99497
Sterimol/B4: 5.70417	Sterimol/L: 15.376

Surface and Volume Properties
Accessible surface: 533.281	Positive charged surface: 316.637	Negative charged surface: 216.645	Volume: 280.375
Hydrophobic surface: 449.035	Hydrophilic surface: 84.246

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.