MMsINC Database Search


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MMsINC code: MMs02250336

Type: Neutral
Formula: C₁₀H₁₀O₂S

SMILES:

S1(=O)(=O)CCC=Cc2c1cccc2

InChI:

InChI=1/C10H10O2S/c11-13(12)8-4-3-6-9-5-1-2-7-10(9)13/h1-3,5-7H,4,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4642 kcal/mol

Physical Properties
Molecular Weight: 194.254 g/mol	logS: -2.03571	SlogP: 1.8772	Reactive groups: 0

Topological Properties
Globularity: 0.182164	Sterimol/B1: 2.84322	Sterimol/B2: 3.36877	Sterimol/B3: 4.17871
Sterimol/B4: 5.05066	Sterimol/L: 9.97517

Surface and Volume Properties
Accessible surface: 356.51	Positive charged surface: 192.554	Negative charged surface: 163.956	Volume: 174
Hydrophobic surface: 286.005	Hydrophilic surface: 70.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.