MMsINC Database Search


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MMsINC code: MMs03256595

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S

SMILES:

s1ccnc1NC(c1ccc2c(nccc2)c1O)c1ccc(OC)cc1

InChI:

InChI=1/C20H17N3O2S/c1-25-15-7-4-14(5-8-15)17(23-20-22-11-12-26-20)16-9-6-13-3-2-10-21-18(13)19(16)24/h2-12,17,24H,1H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0526 kcal/mol

Physical Properties
Molecular Weight: 363.441 g/mol	logS: -4.46548	SlogP: 4.7025	Reactive groups: 0

Topological Properties
Globularity: 0.19303	Sterimol/B1: 3.41089	Sterimol/B2: 4.48937	Sterimol/B3: 4.96538
Sterimol/B4: 8.93373	Sterimol/L: 14.7351

Surface and Volume Properties
Accessible surface: 594.949	Positive charged surface: 378.128	Negative charged surface: 212	Volume: 337.125
Hydrophobic surface: 505.584	Hydrophilic surface: 89.365

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.