MMsINC Database Search


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MMsINC code: MMs02032906

Type: Neutral
Formula: C₁₉H₁₈N₄O₂S

SMILES:

S(Cc1ncccc1)C1=Nc2c([nH]c3c2cccc3)C(=O)N1CCOC

InChI:

InChI=1/C19H18N4O2S/c1-25-11-10-23-18(24)17-16(14-7-2-3-8-15(14)21-17)22-19(23)26-12-13-6-4-5-9-20-13/h2-9,21H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8064 kcal/mol

Physical Properties
Molecular Weight: 366.445 g/mol	logS: -4.38144	SlogP: 3.8524	Reactive groups: 0

Topological Properties
Globularity: 0.0973614	Sterimol/B1: 2.07732	Sterimol/B2: 2.54547	Sterimol/B3: 5.70321
Sterimol/B4: 9.216	Sterimol/L: 16.4678

Surface and Volume Properties
Accessible surface: 620.36	Positive charged surface: 422.898	Negative charged surface: 191.679	Volume: 338
Hydrophobic surface: 515.756	Hydrophilic surface: 104.604

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.