MMsINC Database Search


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MMsINC code: MMs00656878

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S

SMILES:

S=C(Nc1cc(ccc1C)-c1oc2c(n1)cc(OC)cc2)NC(=O)CC

InChI:

InChI=1/C19H19N3O3S/c1-4-17(23)22-19(26)21-14-9-12(6-5-11(14)2)18-20-15-10-13(24-3)7-8-16(15)25-18/h5-10H,4H2,1-3H3,(H2,21,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.45 kcal/mol

Physical Properties
Molecular Weight: 369.445 g/mol	logS: -6.78611	SlogP: 4.03482	Reactive groups: 0

Topological Properties
Globularity: 0.0157862	Sterimol/B1: 2.07563	Sterimol/B2: 2.93874	Sterimol/B3: 3.31857
Sterimol/B4: 10.3841	Sterimol/L: 18.9175

Surface and Volume Properties
Accessible surface: 647.017	Positive charged surface: 417.855	Negative charged surface: 229.162	Volume: 339.75
Hydrophobic surface: 475.946	Hydrophilic surface: 171.071

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.