MMsINC Database Search


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MMsINC code: MMs02904977

Type: Neutral
Formula: C₂₀H₁₉N₃OS

SMILES:

S=C(Nc1ncccc1OCc1ccccc1)Nc1ccc(cc1)C

InChI:

InChI=1/C20H19N3OS/c1-15-9-11-17(12-10-15)22-20(25)23-19-18(8-5-13-21-19)24-14-16-6-3-2-4-7-16/h2-13H,14H2,1H3,(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.788 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -5.81401	SlogP: 5.04432	Reactive groups: 0

Topological Properties
Globularity: 0.0414098	Sterimol/B1: 3.64891	Sterimol/B2: 3.71502	Sterimol/B3: 4.6471
Sterimol/B4: 7.54507	Sterimol/L: 17.6853

Surface and Volume Properties
Accessible surface: 632.576	Positive charged surface: 382.914	Negative charged surface: 249.662	Volume: 338.375
Hydrophobic surface: 538.091	Hydrophilic surface: 94.485

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.