MMsINC Database Search


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MMsINC code: MMs00164495

Type: Neutral
Formula: C₂₀H₁₇N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc2ncn(c2cc1)-c1ccccc1OC)c1ccccc1

InChI:

InChI=1/C20H17N3O3S/c1-26-20-10-6-5-9-19(20)23-14-21-17-13-15(11-12-18(17)23)22-27(24,25)16-7-3-2-4-8-16/h2-14,22H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3978 kcal/mol

Physical Properties
Molecular Weight: 379.44 g/mol	logS: -5.23467	SlogP: 3.8349	Reactive groups: 0

Topological Properties
Globularity: 0.110464	Sterimol/B1: 2.50337	Sterimol/B2: 3.36655	Sterimol/B3: 5.30098
Sterimol/B4: 7.47914	Sterimol/L: 15.8796

Surface and Volume Properties
Accessible surface: 611.671	Positive charged surface: 361.34	Negative charged surface: 250.331	Volume: 343.375
Hydrophobic surface: 501.593	Hydrophilic surface: 110.078

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.