MMsINC Database Search


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MMsINC code: MMs03077876

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc(C)c(cc1C)C

InChI:

InChI=1/C16H17NO4S/c1-10-8-12(3)15(9-11(10)2)22(20,21)17-14-7-5-4-6-13(14)16(18)19/h4-9,17H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4948 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -4.12443	SlogP: 3.11086	Reactive groups: 0

Topological Properties
Globularity: 0.119832	Sterimol/B1: 2.31251	Sterimol/B2: 4.97257	Sterimol/B3: 5.36789
Sterimol/B4: 5.60455	Sterimol/L: 14.5058

Surface and Volume Properties
Accessible surface: 515.106	Positive charged surface: 275.331	Negative charged surface: 239.775	Volume: 284.5
Hydrophobic surface: 364.207	Hydrophilic surface: 150.899

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03077877
PUBCHEM-ZINC03849604