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MMsINC code: MMs02913426

Type: Neutral
Formula: C₁₆H₁₂ClNO₂S

SMILES:

Clc1cc2c(nc(cc2C(O)=O)-c2sc(cc2)CC)cc1

InChI:

InChI=1/C16H12ClNO2S/c1-2-10-4-6-15(21-10)14-8-12(16(19)20)11-7-9(17)3-5-13(11)18-14/h3-8H,2H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7753 kcal/mol

Physical Properties
Molecular Weight: 317.796 g/mol	logS: -5.21	SlogP: 4.87727	Reactive groups: 0

Topological Properties
Globularity: 0.0180323	Sterimol/B1: 2.02652	Sterimol/B2: 3.43204	Sterimol/B3: 5.05304
Sterimol/B4: 5.64301	Sterimol/L: 17.1919

Surface and Volume Properties
Accessible surface: 536.047	Positive charged surface: 261.212	Negative charged surface: 269.134	Volume: 278.5
Hydrophobic surface: 403.468	Hydrophilic surface: 132.579

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

MMs02913427
PUBCHEM-ZINC02735811