MMsINC Database Search


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MMsINC code: MMs02685744

Type: Neutral
Formula: C₁₄H₂₃NO₃S

SMILES:

S(=O)(=O)(N)c1c(cc(cc1O)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C14H23NO3S/c1-13(2,3)9-7-10(14(4,5)6)12(11(16)8-9)19(15,17)18/h7-8,16H,1-6H3,(H2,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.485 kcal/mol

Physical Properties
Molecular Weight: 285.408 g/mol	logS: -4.97525	SlogP: 2.6346	Reactive groups: 0

Topological Properties
Globularity: 0.152677	Sterimol/B1: 2.46261	Sterimol/B2: 3.79483	Sterimol/B3: 4.73291
Sterimol/B4: 6.23691	Sterimol/L: 11.9335

Surface and Volume Properties
Accessible surface: 478.36	Positive charged surface: 309.847	Negative charged surface: 168.513	Volume: 269.5
Hydrophobic surface: 254.842	Hydrophilic surface: 223.518

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.