MMsINC Database Search


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MMsINC code: MMs02283132

Type: Neutral
Formula: C₁₀H₁₂O₂S

SMILES:

S1(=O)(=O)CCCCc2c1cccc2

InChI:

InChI=1/C10H12O2S/c11-13(12)8-4-3-6-9-5-1-2-7-10(9)13/h1-2,5,7H,3-4,6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2804 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -2.11298	SlogP: 1.79657	Reactive groups: 0

Topological Properties
Globularity: 0.153616	Sterimol/B1: 2.7665	Sterimol/B2: 3.22662	Sterimol/B3: 4.05168
Sterimol/B4: 5.51734	Sterimol/L: 10.1887

Surface and Volume Properties
Accessible surface: 357.699	Positive charged surface: 198.283	Negative charged surface: 159.416	Volume: 178.75
Hydrophobic surface: 300.146	Hydrophilic surface: 57.553

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.