MMsINC Database Search


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MMsINC code: MMs02633483

Type: Neutral
Formula: C₁₀H₁₀ClNOS₂

SMILES:

ClCC(O)CSc1sc2c(n1)cccc2

InChI:

InChI=1/C10H10ClNOS2/c11-5-7(13)6-14-10-12-8-3-1-2-4-9(8)15-10/h1-4,7,13H,5-6H2/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.8183 kcal/mol

Physical Properties
Molecular Weight: 259.781 g/mol	logS: -4.25587	SlogP: 2.9881	Reactive groups: 1

Topological Properties
Globularity: 0.0241274	Sterimol/B1: 2.63723	Sterimol/B2: 3.05739	Sterimol/B3: 3.41893
Sterimol/B4: 4.40543	Sterimol/L: 15.8833

Surface and Volume Properties
Accessible surface: 457.955	Positive charged surface: 210.008	Negative charged surface: 247.948	Volume: 220.75
Hydrophobic surface: 277.514	Hydrophilic surface: 180.441

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.