MMsINC Database Search


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MMsINC code: MMs00304207

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.641 kcal/mol

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

Topological Properties
Globularity: 0.0901272	Sterimol/B1: 1.969	Sterimol/B2: 3.28842	Sterimol/B3: 3.51025
Sterimol/B4: 6.77764	Sterimol/L: 12.1226

Surface and Volume Properties
Accessible surface: 424.253	Positive charged surface: 239.648	Negative charged surface: 184.604	Volume: 207.625
Hydrophobic surface: 346.366	Hydrophilic surface: 77.887

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.