MMsINC Database Search


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MMsINC code: MMs03092438

Type: Neutral
Formula: C₁₄H₁₉NO₂S

SMILES:

S(=O)(=O)(NC1C2CC(C1)CC2)c1ccc(cc1)C

InChI:

InChI=1/C14H19NO2S/c1-10-2-6-13(7-3-10)18(16,17)15-14-9-11-4-5-12(14)8-11/h2-3,6-7,11-12,14-15H,4-5,8-9H2,1H3/t11-,12+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.5396 kcal/mol

Physical Properties
Molecular Weight: 265.377 g/mol	logS: -3.26765	SlogP: 2.46192	Reactive groups: 0

Topological Properties
Globularity: 0.163933	Sterimol/B1: 2.87114	Sterimol/B2: 3.59973	Sterimol/B3: 3.85454
Sterimol/B4: 6.51451	Sterimol/L: 13.5644

Surface and Volume Properties
Accessible surface: 477.784	Positive charged surface: 292.2	Negative charged surface: 185.584	Volume: 255.375
Hydrophobic surface: 406.353	Hydrophilic surface: 71.431

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.