MMsINC Database Search


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MMsINC code: MMs02661973

Type: Neutral
Formula: C₁₂H₁₆O₂S

SMILES:

S(=O)(=O)(CC=C(C)C)c1ccc(cc1)C

InChI:

InChI=1/C12H16O2S/c1-10(2)8-9-15(13,14)12-6-4-11(3)5-7-12/h4-8H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6592 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -3.15652	SlogP: 2.73492	Reactive groups: 0

Topological Properties
Globularity: 0.0496753	Sterimol/B1: 2.4424	Sterimol/B2: 3.1787	Sterimol/B3: 4.34604
Sterimol/B4: 4.60482	Sterimol/L: 14.5974

Surface and Volume Properties
Accessible surface: 452.741	Positive charged surface: 257.525	Negative charged surface: 195.216	Volume: 222.5
Hydrophobic surface: 384.895	Hydrophilic surface: 67.846

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.