MMsINC Database Search


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MMsINC code: MMs02954954

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1cc(C)c(OCC)cc1

InChI:

InChI=1/C16H17NO5S/c1-3-22-15-9-8-14(10-11(15)2)23(20,21)17-13-6-4-12(5-7-13)16(18)19/h4-10,17H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2372 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.55418	SlogP: 2.89272	Reactive groups: 0

Topological Properties
Globularity: 0.112548	Sterimol/B1: 2.4555	Sterimol/B2: 3.87478	Sterimol/B3: 3.92736
Sterimol/B4: 8.5903	Sterimol/L: 14.6106

Surface and Volume Properties
Accessible surface: 565.84	Positive charged surface: 338.537	Negative charged surface: 227.303	Volume: 296.625
Hydrophobic surface: 363.759	Hydrophilic surface: 202.081

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02954955
PUBCHEM-ZINC02890205