MMsINC Database Search


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MMsINC code: MMs00920595

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccccc1CC)cccc2)C

InChI:

InChI=1/C19H22N2O3S/c1-3-14-8-6-7-11-17(14)20-19(22)18-12-15-9-4-5-10-16(15)13-21(18)25(2,23)24/h4-11,18H,3,12-13H2,1-2H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.89 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.09847	SlogP: 2.84034	Reactive groups: 0

Topological Properties
Globularity: 0.143634	Sterimol/B1: 2.44879	Sterimol/B2: 2.88834	Sterimol/B3: 6.11724
Sterimol/B4: 6.47438	Sterimol/L: 16.2545

Surface and Volume Properties
Accessible surface: 576.158	Positive charged surface: 330.551	Negative charged surface: 245.607	Volume: 333.5
Hydrophobic surface: 486.734	Hydrophilic surface: 89.424

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.