MMsINC Database Search


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MMsINC code: MMs03943007

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1OCC)C

InChI:

InChI=1/C18H21NO3S/c1-4-22-17-10-9-13(2)11-18(17)23(20,21)19-14(3)12-15-7-5-6-8-16(15)19/h5-11,14H,4,12H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0696 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -4.48489	SlogP: 3.53359	Reactive groups: 0

Topological Properties
Globularity: 0.193768	Sterimol/B1: 2.33789	Sterimol/B2: 2.79969	Sterimol/B3: 5.02902
Sterimol/B4: 10.2472	Sterimol/L: 12.4938

Surface and Volume Properties
Accessible surface: 542.987	Positive charged surface: 326.462	Negative charged surface: 216.524	Volume: 315.75
Hydrophobic surface: 462.233	Hydrophilic surface: 80.754

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.