MMsINC Database Search


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MMsINC code: MMs00467185

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S1CC(N2C1c1c(cccc1)C2=O)C(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C19H18N2O3S/c1-24-13-6-4-5-12(9-13)10-20-17(22)16-11-25-19-15-8-3-2-7-14(15)18(23)21(16)19/h2-9,16,19H,10-11H2,1H3,(H,20,22)/t16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.229 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -4.55972	SlogP: 2.9433	Reactive groups: 0

Topological Properties
Globularity: 0.0489858	Sterimol/B1: 2.42928	Sterimol/B2: 4.19575	Sterimol/B3: 4.42934
Sterimol/B4: 5.66005	Sterimol/L: 19.2819

Surface and Volume Properties
Accessible surface: 606.126	Positive charged surface: 381.777	Negative charged surface: 224.35	Volume: 328.125
Hydrophobic surface: 483.154	Hydrophilic surface: 122.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.