MMsINC Database Search


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MMsINC code: MMs00602250

Type: Neutral
Formula: C₉H₇Cl₂NOS

SMILES:

Clc1c(cccc1Cl)C1SCC(=O)N1

InChI:

InChI=1/C9H7Cl2NOS/c10-6-3-1-2-5(8(6)11)9-12-7(13)4-14-9/h1-3,9H,4H2,(H,12,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3713 kcal/mol

Physical Properties
Molecular Weight: 248.133 g/mol	logS: -4.02104	SlogP: 2.9505	Reactive groups: 0

Topological Properties
Globularity: 0.0727133	Sterimol/B1: 2.5267	Sterimol/B2: 3.0028	Sterimol/B3: 3.03199
Sterimol/B4: 6.38599	Sterimol/L: 11.627

Surface and Volume Properties
Accessible surface: 397.829	Positive charged surface: 160.939	Negative charged surface: 236.889	Volume: 197
Hydrophobic surface: 292.372	Hydrophilic surface: 105.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.