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MMsINC code: MMs02679167

Type: Neutral
Formula: C₁₄H₁₃NO₃S

SMILES:

S(Cc1cc(OC)ccc1)c1ncccc1C(O)=O

InChI:

InChI=1/C14H13NO3S/c1-18-11-5-2-4-10(8-11)9-19-13-12(14(16)17)6-3-7-15-13/h2-8H,9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2389 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -3.24708	SlogP: 3.3471	Reactive groups: 0

Topological Properties
Globularity: 0.0775022	Sterimol/B1: 2.40472	Sterimol/B2: 4.50368	Sterimol/B3: 5.20354
Sterimol/B4: 5.57929	Sterimol/L: 15.2685

Surface and Volume Properties
Accessible surface: 505.54	Positive charged surface: 337.401	Negative charged surface: 168.138	Volume: 251.75
Hydrophobic surface: 372.243	Hydrophilic surface: 133.297

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02679168
PUBCHEM-ZINC00415198