MMsINC Database Search


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MMsINC code: MMs00072954

Type: Neutral
Formula: C₁₈H₁₉N₃O₂S

SMILES:

s1cc(nc1NCCc1cc(OC)c(OC)cc1)-c1cccnc1

InChI:

InChI=1/C18H19N3O2S/c1-22-16-6-5-13(10-17(16)23-2)7-9-20-18-21-15(12-24-18)14-4-3-8-19-11-14/h3-6,8,10-12H,7,9H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2194 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -3.71988	SlogP: 3.87687	Reactive groups: 0

Topological Properties
Globularity: 0.0515612	Sterimol/B1: 2.16038	Sterimol/B2: 3.65525	Sterimol/B3: 4.25729
Sterimol/B4: 7.29318	Sterimol/L: 20.603

Surface and Volume Properties
Accessible surface: 627.068	Positive charged surface: 447.055	Negative charged surface: 180.013	Volume: 327.125
Hydrophobic surface: 548.643	Hydrophilic surface: 78.425

Pharmacophoric Properties
Hydrogen bond donors: 1	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.