MMsINC Database Search


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MMsINC code: MMs03186191

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(N(CC(O)=O)c1cc(C)c(cc1)C)c1ccccc1

InChI:

InChI=1/C16H17NO4S/c1-12-8-9-14(10-13(12)2)17(11-16(18)19)22(20,21)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2913 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -4.06598	SlogP: 2.58334	Reactive groups: 0

Topological Properties
Globularity: 0.0825263	Sterimol/B1: 2.4822	Sterimol/B2: 2.96229	Sterimol/B3: 4.30041
Sterimol/B4: 9.02451	Sterimol/L: 13.3341

Surface and Volume Properties
Accessible surface: 524.763	Positive charged surface: 275.286	Negative charged surface: 249.477	Volume: 286.75
Hydrophobic surface: 384.104	Hydrophilic surface: 140.659

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03186192
PUBCHEM-ZINC04957286