MMsINC Database Search


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MMsINC code: MMs00442574

Type: Neutral
Formula: C₁₀H₁₁ClOS

SMILES:

ClC(=O)c1sc2CCC(Cc2c1)C

InChI:

InChI=1/C10H11ClOS/c1-6-2-3-8-7(4-6)5-9(13-8)10(11)12/h5-6H,2-4H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4191 kcal/mol

Physical Properties
Molecular Weight: 214.716 g/mol	logS: -3.92173	SlogP: 3.25184	Reactive groups: 1

Topological Properties
Globularity: 0.0587206	Sterimol/B1: 2.78744	Sterimol/B2: 2.8266	Sterimol/B3: 3.03975
Sterimol/B4: 5.30763	Sterimol/L: 12.3374

Surface and Volume Properties
Accessible surface: 391.388	Positive charged surface: 197.473	Negative charged surface: 193.916	Volume: 192.25
Hydrophobic surface: 258.583	Hydrophilic surface: 132.805

Pharmacophoric Properties
Hydrogen bond donors: 0	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.