MMsINC Database Search


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MMsINC code: MMs00084327

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)=49.3492 kcal/mol

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

Topological Properties
Globularity: 0.0967851	Sterimol/B1: 2.83323	Sterimol/B2: 3.38473	Sterimol/B3: 4.22089
Sterimol/B4: 5.62589	Sterimol/L: 12.9186

Surface and Volume Properties
Accessible surface: 426.781	Positive charged surface: 195.189	Negative charged surface: 231.591	Volume: 219.875
Hydrophobic surface: 285.5	Hydrophilic surface: 141.281

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

MMs00084328
ASINEX-ZINC00174288