MMsINC Database Search


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MMsINC code: MMs01702199

Type: Neutral
Formula: C₁₆H₁₇NO₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)c1ccc(cc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9744 kcal/mol

Physical Properties
Molecular Weight: 303.382 g/mol	logS: -3.77695	SlogP: 2.94252	Reactive groups: 0

Topological Properties
Globularity: 0.0775468	Sterimol/B1: 3.01849	Sterimol/B2: 3.61545	Sterimol/B3: 3.69252
Sterimol/B4: 6.37568	Sterimol/L: 17.1572

Surface and Volume Properties
Accessible surface: 551.839	Positive charged surface: 289.625	Negative charged surface: 262.214	Volume: 283.25
Hydrophobic surface: 425.581	Hydrophilic surface: 126.258

Pharmacophoric Properties
Hydrogen bond donors: 1	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.