MMsINC Database Search


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MMsINC code: MMs00576326

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)N1CC(CC1)c1ccccc1

InChI:

InChI=1/C19H22N2O3S/c1-20(2)25(23,24)18-10-8-16(9-11-18)19(22)21-13-12-17(14-21)15-6-4-3-5-7-15/h3-11,17H,12-14H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.101 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -3.39312	SlogP: 2.5666	Reactive groups: 0

Topological Properties
Globularity: 0.0473441	Sterimol/B1: 2.01684	Sterimol/B2: 3.31195	Sterimol/B3: 4.32463
Sterimol/B4: 6.6255	Sterimol/L: 19.1784

Surface and Volume Properties
Accessible surface: 608.403	Positive charged surface: 392.519	Negative charged surface: 215.883	Volume: 338.625
Hydrophobic surface: 515.992	Hydrophilic surface: 92.411

Pharmacophoric Properties
Hydrogen bond donors: 0	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.