MMsINC Database Search


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MMsINC code: MMs02860028

Type: Neutral
Formula: C₁₃H₂₀O₃S

SMILES:

S(=O)(=O)(Cc1ccccc1)C(CC(O)C)(C)C

InChI:

InChI=1/C13H20O3S/c1-11(14)9-13(2,3)17(15,16)10-12-7-5-4-6-8-12/h4-8,11,14H,9-10H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1068 kcal/mol

Physical Properties
Molecular Weight: 256.366 g/mol	logS: -2.45047	SlogP: 2.4173	Reactive groups: 0

Topological Properties
Globularity: 0.137597	Sterimol/B1: 2.51085	Sterimol/B2: 2.60482	Sterimol/B3: 4.61149
Sterimol/B4: 6.16028	Sterimol/L: 13.9825

Surface and Volume Properties
Accessible surface: 466.299	Positive charged surface: 283.723	Negative charged surface: 182.576	Volume: 248.75
Hydrophobic surface: 346.065	Hydrophilic surface: 120.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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.