MMsINC Database Search


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MMsINC code: MMs01862866

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S

SMILES:

s1cc(nc1NCc1ccccc1)-c1c2cc(OC)c(OC)cc2[nH]c1

InChI:

InChI=1/C20H19N3O2S/c1-24-18-8-14-15(11-21-16(14)9-19(18)25-2)17-12-26-20(23-17)22-10-13-6-4-3-5-7-13/h3-9,11-12,21H,10H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6139 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -5.20645	SlogP: 5.1871	Reactive groups: 0

Topological Properties
Globularity: 0.0317772	Sterimol/B1: 2.5501	Sterimol/B2: 3.61068	Sterimol/B3: 3.62494
Sterimol/B4: 9.05468	Sterimol/L: 17.8019

Surface and Volume Properties
Accessible surface: 635.603	Positive charged surface: 402.683	Negative charged surface: 222.092	Volume: 345.5
Hydrophobic surface: 531.401	Hydrophilic surface: 104.202

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.