MMsINC Database Search


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MMsINC code: MMs01234445

Type: Neutral
Formula: C₂₀H₁₅N₃O₂S

SMILES:

s1c2ncnc(Nc3cc4OCCOc4cc3)c2cc1-c1ccccc1

InChI:

InChI=1/C20H15N3O2S/c1-2-4-13(5-3-1)18-11-15-19(21-12-22-20(15)26-18)23-14-6-7-16-17(10-14)25-9-8-24-16/h1-7,10-12H,8-9H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6958 kcal/mol

Physical Properties
Molecular Weight: 361.425 g/mol	logS: -7.12903	SlogP: 4.8731	Reactive groups: 0

Topological Properties
Globularity: 0.0171892	Sterimol/B1: 2.72848	Sterimol/B2: 3.27503	Sterimol/B3: 3.42423
Sterimol/B4: 6.63218	Sterimol/L: 19.0635

Surface and Volume Properties
Accessible surface: 599.422	Positive charged surface: 361.993	Negative charged surface: 231.936	Volume: 326.375
Hydrophobic surface: 499.943	Hydrophilic surface: 99.479

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: 0

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Ions/Tautomers related molecules: no related molecules available.