MMsINC Database Search


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MMsINC code: MMs01534173

Type: Neutral
Formula: C₈H₁₀ClNOS

SMILES:

ClCC(=O)NCCc1sccc1

InChI:

InChI=1/C8H10ClNOS/c9-6-8(11)10-4-3-7-2-1-5-12-7/h1-2,5H,3-4,6H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8973 kcal/mol

Physical Properties
Molecular Weight: 203.693 g/mol	logS: -2.16443	SlogP: 1.64557	Reactive groups: 1

Topological Properties
Globularity: 0.0725453	Sterimol/B1: 2.44073	Sterimol/B2: 3.27979	Sterimol/B3: 3.29586
Sterimol/B4: 4.39315	Sterimol/L: 14.1241

Surface and Volume Properties
Accessible surface: 406.581	Positive charged surface: 205.469	Negative charged surface: 201.112	Volume: 183
Hydrophobic surface: 285.795	Hydrophilic surface: 120.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.