MMsINC Database Search


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MMsINC code: MMs02671270

Type: Neutral
Formula: C₁₀H₁₁ClO₂S

SMILES:

Clc1ccc(cc1SC(C)C)C(O)=O

InChI:

InChI=1/C10H11ClO2S/c1-6(2)14-9-5-7(10(12)13)3-4-8(9)11/h3-6H,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.396 kcal/mol

Physical Properties
Molecular Weight: 230.715 g/mol	logS: -3.76439	SlogP: 3.5387	Reactive groups: 0

Topological Properties
Globularity: 0.0699573	Sterimol/B1: 2.44997	Sterimol/B2: 3.93584	Sterimol/B3: 4.38068
Sterimol/B4: 5.95658	Sterimol/L: 11.3795

Surface and Volume Properties
Accessible surface: 416.458	Positive charged surface: 210.302	Negative charged surface: 206.156	Volume: 204
Hydrophobic surface: 260.442	Hydrophilic surface: 156.016

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

MMs02671271
PUBCHEM-ZINC00389072