MMsINC Database Search


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MMsINC code: MMs00304206

Type: Neutral
Formula: C₁₁H₁₄O₃S

SMILES:

S1(=O)(=O)CC(Oc2ccccc2C)CC1

InChI:

InChI=1/C11H14O3S/c1-9-4-2-3-5-11(9)14-10-6-7-15(12,13)8-10/h2-5,10H,6-8H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9285 kcal/mol

Physical Properties
Molecular Weight: 226.296 g/mol	logS: -2.05751	SlogP: 1.56092	Reactive groups: 0

Topological Properties
Globularity: 0.0959873	Sterimol/B1: 1.99026	Sterimol/B2: 3.40929	Sterimol/B3: 3.57022
Sterimol/B4: 6.78275	Sterimol/L: 11.9439

Surface and Volume Properties
Accessible surface: 421.501	Positive charged surface: 239.387	Negative charged surface: 182.114	Volume: 207.25
Hydrophobic surface: 345.342	Hydrophilic surface: 76.159

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.