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MMsINC code: MMs02228786

Type: Neutral
Formula: C₁₄H₁₃NO₃S

SMILES:

s1cc(cc1)CC(NC(=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C14H13NO3S/c16-13(11-4-2-1-3-5-11)15-12(14(17)18)8-10-6-7-19-9-10/h1-7,9,12H,8H2,(H,15,16)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0939 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -3.00997	SlogP: 2.17377	Reactive groups: 0

Topological Properties
Globularity: 0.144348	Sterimol/B1: 3.35312	Sterimol/B2: 3.94767	Sterimol/B3: 5.1125
Sterimol/B4: 6.14923	Sterimol/L: 12.7141

Surface and Volume Properties
Accessible surface: 489.464	Positive charged surface: 234.01	Negative charged surface: 255.454	Volume: 251.875
Hydrophobic surface: 374.402	Hydrophilic surface: 115.062

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02228787
NCID-ZINC01567825