MMsINC Database Search


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MMsINC code: MMs02699943

Type: Neutral
Formula: C₁₇H₂₃NO₂S

SMILES:

S(=O)(=O)(NC(C(C)C)C(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C17H23NO2S/c1-12(2)17(13(3)4)18-21(19,20)16-10-9-14-7-5-6-8-15(14)11-16/h5-13,17-18H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0235 kcal/mol

Physical Properties
Molecular Weight: 305.442 g/mol	logS: -4.56224	SlogP: 3.7987	Reactive groups: 0

Topological Properties
Globularity: 0.166651	Sterimol/B1: 4.1958	Sterimol/B2: 4.66556	Sterimol/B3: 4.8478
Sterimol/B4: 4.85961	Sterimol/L: 14.3988

Surface and Volume Properties
Accessible surface: 510.025	Positive charged surface: 286.089	Negative charged surface: 218.436	Volume: 301
Hydrophobic surface: 375.305	Hydrophilic surface: 134.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.