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MMsINC code: MMs00093721

Type: Neutral
Formula: C₁₄H₁₃NO₂S

SMILES:

S(Cc1ccc(cc1)C)c1ncccc1C(O)=O

InChI:

InChI=1/C14H13NO2S/c1-10-4-6-11(7-5-10)9-18-13-12(14(16)17)3-2-8-15-13/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)=54.8912 kcal/mol

Physical Properties
Molecular Weight: 259.329 g/mol	logS: -3.67062	SlogP: 3.64692	Reactive groups: 0

Topological Properties
Globularity: 0.0572814	Sterimol/B1: 3.61738	Sterimol/B2: 3.61829	Sterimol/B3: 4.6748
Sterimol/B4: 5.12484	Sterimol/L: 15.241

Surface and Volume Properties
Accessible surface: 492.182	Positive charged surface: 303.177	Negative charged surface: 189.005	Volume: 247.875
Hydrophobic surface: 370.492	Hydrophilic surface: 121.69

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00093722
ASINEX-ZINC00217935