MMsINC Database Search


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MMsINC code: MMs00580678

Type: Neutral
Formula: C₁₆H₂₅NO₃S

SMILES:

S(=O)(=O)(NC1CCCCC1C)c1cc(C)c(cc1OC)C

InChI:

InChI=1/C16H25NO3S/c1-11-7-5-6-8-14(11)17-21(18,19)16-10-13(3)12(2)9-15(16)20-4/h9-11,14,17H,5-8H2,1-4H3/t11-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1903 kcal/mol

Physical Properties
Molecular Weight: 311.446 g/mol	logS: -3.89399	SlogP: 3.16904	Reactive groups: 0

Topological Properties
Globularity: 0.111696	Sterimol/B1: 2.55934	Sterimol/B2: 3.5215	Sterimol/B3: 4.12403
Sterimol/B4: 6.92201	Sterimol/L: 13.7942

Surface and Volume Properties
Accessible surface: 514.833	Positive charged surface: 342.008	Negative charged surface: 172.824	Volume: 301
Hydrophobic surface: 420.822	Hydrophilic surface: 94.011

Pharmacophoric Properties
Hydrogen bond donors: 1	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.