MMsINC Database Search


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MMsINC code: MMs03891771

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)NCCC)c1ccc(cc1)C

InChI:

InChI=1/C19H24N2O3S/c1-3-13-20-19(22)18(14-16-7-5-4-6-8-16)21-25(23,24)17-11-9-15(2)10-12-17/h4-12,18,21H,3,13-14H2,1-2H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4689 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.2277	SlogP: 2.41079	Reactive groups: 0

Topological Properties
Globularity: 0.191782	Sterimol/B1: 4.15217	Sterimol/B2: 4.97582	Sterimol/B3: 6.44674
Sterimol/B4: 6.84985	Sterimol/L: 14.092

Surface and Volume Properties
Accessible surface: 622.896	Positive charged surface: 383.065	Negative charged surface: 239.83	Volume: 348
Hydrophobic surface: 515.596	Hydrophilic surface: 107.3

Pharmacophoric Properties
Hydrogen bond donors: 2	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.