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MMsINC code: MMs01529218

Type: Tautomer
Formula: C₁₆H₁₅NO₃S

SMILES:

s1cccc1C1N(C(=O)CC1C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C16H15NO3S/c1-10-4-6-11(7-5-10)17-14(18)9-12(16(19)20)15(17)13-3-2-8-21-13/h2-8,12,15H,9H2,1H3,(H,19,20)/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6452 kcal/mol

Physical Properties
Molecular Weight: 301.366 g/mol	logS: -3.31255	SlogP: 3.33082	Reactive groups: 0

Topological Properties
Globularity: 0.120882	Sterimol/B1: 3.47439	Sterimol/B2: 3.62862	Sterimol/B3: 5.41718
Sterimol/B4: 5.46868	Sterimol/L: 13.0729

Surface and Volume Properties
Accessible surface: 484.957	Positive charged surface: 277.088	Negative charged surface: 207.869	Volume: 272.875
Hydrophobic surface: 385.153	Hydrophilic surface: 99.804

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs01529217
ENAMINE-ZINC03888161