MMsINC Database Search


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MMsINC code: MMs03092271

Type: Neutral
Formula: C₁₃H₁₅ClO₂S

SMILES:

ClC1(S(=O)(=O)CC(C)=C(C1)C)c1ccccc1

InChI:

InChI=1/C13H15ClO2S/c1-10-8-13(14,12-6-4-3-5-7-12)17(15,16)9-11(10)2/h3-7H,8-9H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9613 kcal/mol

Physical Properties
Molecular Weight: 270.78 g/mol	logS: -3.17478	SlogP: 3.5446	Reactive groups: 0

Topological Properties
Globularity: 0.109712	Sterimol/B1: 2.31457	Sterimol/B2: 2.50737	Sterimol/B3: 5.00196
Sterimol/B4: 6.38358	Sterimol/L: 13.0893

Surface and Volume Properties
Accessible surface: 440.121	Positive charged surface: 225.417	Negative charged surface: 214.704	Volume: 238.75
Hydrophobic surface: 342.51	Hydrophilic surface: 97.611

Pharmacophoric Properties
Hydrogen bond donors: 0	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.