MMsINC Database Search


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MMsINC code: MMs02355887

Type: Neutral
Formula: C₁₁H₁₄O₂S

SMILES:

S(=O)(=O)(CC)C1CC1c1ccccc1

InChI:

InChI=1/C11H14O2S/c1-2-14(12,13)11-8-10(11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9164 kcal/mol

Physical Properties
Molecular Weight: 210.297 g/mol	logS: -2.08346	SlogP: 1.9772	Reactive groups: 0

Topological Properties
Globularity: 0.165286	Sterimol/B1: 2.35938	Sterimol/B2: 3.03241	Sterimol/B3: 3.70276
Sterimol/B4: 6.06066	Sterimol/L: 12.0317

Surface and Volume Properties
Accessible surface: 406.074	Positive charged surface: 243.089	Negative charged surface: 162.985	Volume: 200.625
Hydrophobic surface: 330.879	Hydrophilic surface: 75.195

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.