MMsINC Database Search


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MMsINC code: MMs01024772

Type: Neutral
Formula: C₁₉H₁₉N₃OS

SMILES:

S(c1ccc(OC)cc1)c1ncnc(Nc2cc(C)c(cc2)C)c1

InChI:

InChI=1/C19H19N3OS/c1-13-4-5-15(10-14(13)2)22-18-11-19(21-12-20-18)24-17-8-6-16(23-3)7-9-17/h4-12H,1-3H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4976 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -6.37406	SlogP: 4.99684	Reactive groups: 0

Topological Properties
Globularity: 0.0330433	Sterimol/B1: 2.47611	Sterimol/B2: 3.79529	Sterimol/B3: 3.9462
Sterimol/B4: 6.73642	Sterimol/L: 19.0432

Surface and Volume Properties
Accessible surface: 619.207	Positive charged surface: 402.771	Negative charged surface: 216.436	Volume: 332
Hydrophobic surface: 510.104	Hydrophilic surface: 109.103

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.