MMsINC Database Search


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MMsINC code: MMs00084329

Type: Neutral
Formula: C₁₀H₉Cl₂NO₂S

SMILES:

Clc1cccc(Cl)c1C1SCC(N1)C(O)=O

InChI:

InChI=1/C10H9Cl2NO2S/c11-5-2-1-3-6(12)8(5)9-13-7(4-16-9)10(14)15/h1-3,7,9,13H,4H2,(H,14,15)/t7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7993 kcal/mol

Physical Properties
Molecular Weight: 278.159 g/mol	logS: -3.61125	SlogP: 2.8771	Reactive groups: 0

Topological Properties
Globularity: 0.113001	Sterimol/B1: 3.06669	Sterimol/B2: 3.36127	Sterimol/B3: 4.52831
Sterimol/B4: 5.70655	Sterimol/L: 12.6304

Surface and Volume Properties
Accessible surface: 424.174	Positive charged surface: 184.489	Negative charged surface: 239.685	Volume: 217.375
Hydrophobic surface: 277.552	Hydrophilic surface: 146.622

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

MMs00084330
ASINEX-ZINC00174289