MMsINC Database Search


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MMsINC code: MMs02504284

Type: Neutral
Formula: C₂₀H₂₃NO₂S

SMILES:

S(=O)(=O)(N1c2c(CCC1C=C(C)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H23NO2S/c1-15(2)14-18-11-10-17-6-4-5-7-20(17)21(18)24(22,23)19-12-8-16(3)9-13-19/h4-9,12-14,18H,10-11H2,1-3H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.469 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -5.13889	SlogP: 4.47129	Reactive groups: 0

Topological Properties
Globularity: 0.154616	Sterimol/B1: 2.59389	Sterimol/B2: 3.64297	Sterimol/B3: 5.42066
Sterimol/B4: 8.61795	Sterimol/L: 13.5986

Surface and Volume Properties
Accessible surface: 553.634	Positive charged surface: 330.678	Negative charged surface: 222.956	Volume: 331.875
Hydrophobic surface: 509.728	Hydrophilic surface: 43.906

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.