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MMsINC code: MMs02548662

Type: Neutral
Formula: C₁₂H₇ClN₂O₂S

SMILES:

Clc1ccsc1-c1[nH]c2c(n1)cc(cc2)C(O)=O

InChI:

InChI=1/C12H7ClN2O2S/c13-7-3-4-18-10(7)11-14-8-2-1-6(12(16)17)5-9(8)15-11/h1-5H,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2974 kcal/mol

Physical Properties
Molecular Weight: 278.719 g/mol	logS: -4.81648	SlogP: 3.643	Reactive groups: 0

Topological Properties
Globularity: 1.78638e-07	Sterimol/B1: 2.17982	Sterimol/B2: 2.19018	Sterimol/B3: 3.2069
Sterimol/B4: 5.75972	Sterimol/L: 15.5645

Surface and Volume Properties
Accessible surface: 453.516	Positive charged surface: 200.89	Negative charged surface: 252.626	Volume: 226.875
Hydrophobic surface: 330.403	Hydrophilic surface: 123.113

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02548663
OAKWOOD-ZINC04243007