MMsINC Database Search


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MMsINC code: MMs00071062

Type: Neutral
Formula: C₁₀H₁₀ClNO₂S

SMILES:

Clc1ccccc1C1SCC(N1)C(O)=O

InChI:

InChI=1/C10H10ClNO2S/c11-7-4-2-1-3-6(7)9-12-8(5-15-9)10(13)14/h1-4,8-9,12H,5H2,(H,13,14)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4695 kcal/mol

Physical Properties
Molecular Weight: 243.714 g/mol	logS: -2.87696	SlogP: 2.2237	Reactive groups: 0

Topological Properties
Globularity: 0.0815374	Sterimol/B1: 2.54201	Sterimol/B2: 3.4102	Sterimol/B3: 3.82007
Sterimol/B4: 6.44976	Sterimol/L: 12.6572

Surface and Volume Properties
Accessible surface: 416.823	Positive charged surface: 199.892	Negative charged surface: 216.931	Volume: 206.25
Hydrophobic surface: 267.251	Hydrophilic surface: 149.572

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00071063
ASINEX-ZINC00080570