MMsINC Database Search


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MMsINC code: MMs00768987

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

S=C1NC(C(C(=O)N)=C(N1)C)c1cc(OCc2ccccc2)ccc1

InChI:

InChI=1/C19H19N3O2S/c1-12-16(18(20)23)17(22-19(25)21-12)14-8-5-9-15(10-14)24-11-13-6-3-2-4-7-13/h2-10,17H,11H2,1H3,(H2,20,23)(H2,21,22,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4904 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -5.42287	SlogP: 2.9056	Reactive groups: 0

Topological Properties
Globularity: 0.0729188	Sterimol/B1: 2.96416	Sterimol/B2: 3.65211	Sterimol/B3: 4.40588
Sterimol/B4: 7.34146	Sterimol/L: 17.4032

Surface and Volume Properties
Accessible surface: 614.026	Positive charged surface: 331.531	Negative charged surface: 282.495	Volume: 332.125
Hydrophobic surface: 409.738	Hydrophilic surface: 204.288

Pharmacophoric Properties
Hydrogen bond donors: 3	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.