MMsINC Database Search


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MMsINC code: MMs00588555

Type: Neutral
Formula: C₁₈H₁₉N₃OS

SMILES:

S=C(Nc1ccc(OC)cc1)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H19N3OS/c1-22-15-8-6-14(7-9-15)21-18(23)19-11-10-13-12-20-17-5-3-2-4-16(13)17/h2-9,12,20H,10-11H2,1H3,(H2,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1517 kcal/mol

Physical Properties
Molecular Weight: 325.436 g/mol	logS: -4.81448	SlogP: 3.70557	Reactive groups: 0

Topological Properties
Globularity: 0.0494119	Sterimol/B1: 3.03054	Sterimol/B2: 4.07276	Sterimol/B3: 4.26574
Sterimol/B4: 5.43764	Sterimol/L: 19.4338

Surface and Volume Properties
Accessible surface: 597.077	Positive charged surface: 380.525	Negative charged surface: 211.974	Volume: 316.875
Hydrophobic surface: 449.067	Hydrophilic surface: 148.01

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.