MMsINC Database Search


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MMsINC code: MMs01334476

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)NC(C)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O3S/c1-14(2)21-20(23)19-12-16-6-4-5-7-17(16)13-22(19)26(24,25)18-10-8-15(3)9-11-18/h4-11,14,19H,12-13H2,1-3H3,(H,21,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8635 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.55112	SlogP: 2.90159	Reactive groups: 0

Topological Properties
Globularity: 0.200743	Sterimol/B1: 2.38251	Sterimol/B2: 3.2506	Sterimol/B3: 6.11163
Sterimol/B4: 10.1876	Sterimol/L: 14.4007

Surface and Volume Properties
Accessible surface: 603.275	Positive charged surface: 374.159	Negative charged surface: 229.116	Volume: 351.875
Hydrophobic surface: 500.653	Hydrophilic surface: 102.622

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.