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MMsINC code: MMs02228784

Type: Neutral
Formula: C₁₄H₁₃NO₃S

SMILES:

s1cccc1CC(NC(=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C14H13NO3S/c16-13(10-5-2-1-3-6-10)15-12(14(17)18)9-11-7-4-8-19-11/h1-8,12H,9H2,(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)=53.023 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -3.16289	SlogP: 2.17377	Reactive groups: 0

Topological Properties
Globularity: 0.132182	Sterimol/B1: 3.38121	Sterimol/B2: 4.00324	Sterimol/B3: 5.10799
Sterimol/B4: 6.51767	Sterimol/L: 12.673

Surface and Volume Properties
Accessible surface: 487.212	Positive charged surface: 247.744	Negative charged surface: 239.468	Volume: 251.875
Hydrophobic surface: 372.15	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

MMs02228785
NCID-ZINC01567824