MMsINC Database Search


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MMsINC code: MMs00044432

Type: Neutral
Formula: C₁₁H₇ClO₂S

SMILES:

Clc1ccc(cc1)-c1cc(sc1)C(O)=O

InChI:

InChI=1/C11H7ClO2S/c12-9-3-1-7(2-4-9)8-5-10(11(13)14)15-6-8/h1-6H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1663 kcal/mol

Physical Properties
Molecular Weight: 238.694 g/mol	logS: -4.32162	SlogP: 3.7667	Reactive groups: 0

Topological Properties
Globularity: 4.27481e-07	Sterimol/B1: 2.18442	Sterimol/B2: 2.18558	Sterimol/B3: 3.02255
Sterimol/B4: 5.20229	Sterimol/L: 14.6498

Surface and Volume Properties
Accessible surface: 416.382	Positive charged surface: 143.539	Negative charged surface: 272.843	Volume: 203.625
Hydrophobic surface: 315.32	Hydrophilic surface: 101.062

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

MMs00044433
APOLLO-ZINC00154328