MMsINC Database Search


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MMsINC code: MMs01282319

Type: Neutral
Formula: C₂₀H₁₉N₃O₂S

SMILES:

S(CC(=O)c1c2c([nH]c1)cccc2)c1nc2c(n1CCOC)cccc2

InChI:

InChI=1/C20H19N3O2S/c1-25-11-10-23-18-9-5-4-8-17(18)22-20(23)26-13-19(24)15-12-21-16-7-3-2-6-14(15)16/h2-9,12,21H,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8956 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -5.85352	SlogP: 4.4054	Reactive groups: 0

Topological Properties
Globularity: 0.0212104	Sterimol/B1: 2.10949	Sterimol/B2: 2.43407	Sterimol/B3: 4.03089
Sterimol/B4: 10.4486	Sterimol/L: 18.3019

Surface and Volume Properties
Accessible surface: 643.266	Positive charged surface: 395.458	Negative charged surface: 242.599	Volume: 350.375
Hydrophobic surface: 511.465	Hydrophilic surface: 131.801

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.