MMsINC Database Search


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MMsINC code: MMs00900603

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1ccc(cc1)C(C)C)C)c1ccccc1)C

InChI:

InChI=1/C19H24N2O3S/c1-14(2)16-10-12-17(13-11-16)20-19(22)15(3)21(25(4,23)24)18-8-6-5-7-9-18/h5-15H,1-4H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.071 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -5.12644	SlogP: 3.6032	Reactive groups: 0

Topological Properties
Globularity: 0.141176	Sterimol/B1: 3.03008	Sterimol/B2: 5.22414	Sterimol/B3: 5.42828
Sterimol/B4: 6.19709	Sterimol/L: 15.63

Surface and Volume Properties
Accessible surface: 610.502	Positive charged surface: 357.598	Negative charged surface: 252.904	Volume: 346.875
Hydrophobic surface: 478.067	Hydrophilic surface: 132.435

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.