MMsINC Database Search


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MMsINC code: MMs00582079

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(C)c(C)c(C)c1C

InChI:

InChI=1/C19H23NO2S/c1-12-10-19(16(5)15(4)14(12)3)23(21,22)20-13(2)11-17-8-6-7-9-18(17)20/h6-10,13H,11H2,1-5H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4781 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -5.21561	SlogP: 4.06015	Reactive groups: 0

Topological Properties
Globularity: 0.237386	Sterimol/B1: 2.14154	Sterimol/B2: 3.02622	Sterimol/B3: 6.77096
Sterimol/B4: 7.37556	Sterimol/L: 13.4617

Surface and Volume Properties
Accessible surface: 549.346	Positive charged surface: 322.079	Negative charged surface: 227.267	Volume: 320.375
Hydrophobic surface: 492.989	Hydrophilic surface: 56.357

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.