MMsINC Database Search


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MMsINC code: MMs00546412

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S

SMILES:

S1CC(=O)N(C12c1c(NC2=O)cccc1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H18N2O2S/c1-12(2)13-7-9-14(10-8-13)21-17(22)11-24-19(21)15-5-3-4-6-16(15)20-18(19)23/h3-10,12H,11H2,1-2H3,(H,20,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.576 kcal/mol

Physical Properties
Molecular Weight: 338.431 g/mol	logS: -6.30085	SlogP: 4.0064	Reactive groups: 0

Topological Properties
Globularity: 0.190017	Sterimol/B1: 4.03024	Sterimol/B2: 4.24868	Sterimol/B3: 4.44021
Sterimol/B4: 7.09387	Sterimol/L: 13.2317

Surface and Volume Properties
Accessible surface: 548.078	Positive charged surface: 322.438	Negative charged surface: 225.639	Volume: 317.25
Hydrophobic surface: 377.037	Hydrophilic surface: 171.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.