MMsINC Database Search


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MMsINC code: MMs01791137

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.78 kcal/mol

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

Topological Properties
Globularity: 0.0456481	Sterimol/B1: 2.32307	Sterimol/B2: 2.85745	Sterimol/B3: 4.55548
Sterimol/B4: 5.76372	Sterimol/L: 18.74

Surface and Volume Properties
Accessible surface: 608.849	Positive charged surface: 380.49	Negative charged surface: 228.36	Volume: 327.25
Hydrophobic surface: 486.019	Hydrophilic surface: 122.83

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.