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MMsINC code: MMs00905342

Type: Neutral
Formula: C₁₄H₁₀ClNO₂S

SMILES:

Clc1ccc(cc1)Cn1c2c(scc2)cc1C(O)=O

InChI:

InChI=1/C14H10ClNO2S/c15-10-3-1-9(2-4-10)8-16-11-5-6-19-13(11)7-12(16)14(17)18/h1-7H,8H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3309 kcal/mol

Physical Properties
Molecular Weight: 291.758 g/mol	logS: -3.81585	SlogP: 4.3691	Reactive groups: 0

Topological Properties
Globularity: 0.146349	Sterimol/B1: 3.49363	Sterimol/B2: 3.81034	Sterimol/B3: 4.97399
Sterimol/B4: 5.39492	Sterimol/L: 13.19

Surface and Volume Properties
Accessible surface: 467.739	Positive charged surface: 188.444	Negative charged surface: 279.295	Volume: 252.625
Hydrophobic surface: 376.748	Hydrophilic surface: 90.991

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00905343
CHEMDIV-ZINC03030945