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MMsINC code: MMs00844887

Type: Neutral
Formula: C₁₅H₁₁NO₂S

SMILES:

s1c2c(cccc2)c(Nc2ccccc2)c1C(O)=O

InChI:

InChI=1/C15H11NO2S/c17-15(18)14-13(16-10-6-2-1-3-7-10)11-8-4-5-9-12(11)19-14/h1-9,16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.734 kcal/mol

Physical Properties
Molecular Weight: 269.324 g/mol	logS: -4.62795	SlogP: 4.3431	Reactive groups: 0

Topological Properties
Globularity: 0.161435	Sterimol/B1: 3.19563	Sterimol/B2: 3.27324	Sterimol/B3: 4.69282
Sterimol/B4: 7.58428	Sterimol/L: 12.5445

Surface and Volume Properties
Accessible surface: 468.312	Positive charged surface: 239.424	Negative charged surface: 225.993	Volume: 246.625
Hydrophobic surface: 367.497	Hydrophilic surface: 100.815

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

MMs00844888
CHEMDIV-ZINC00235752