MMsINC Database Search


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MMsINC code: MMs03650551

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)/C(/O)=N\Cc1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C20H19N3O3S/c1-15-2-8-19(9-3-15)27(25,26)23-18-6-4-17(5-7-18)20(24)22-14-16-10-12-21-13-11-16/h2-13,23H,14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5559 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -4.09457	SlogP: 3.96202	Reactive groups: 0

Topological Properties
Globularity: 0.0600039	Sterimol/B1: 2.22873	Sterimol/B2: 3.45408	Sterimol/B3: 4.10813
Sterimol/B4: 8.22609	Sterimol/L: 18.0067

Surface and Volume Properties
Accessible surface: 649	Positive charged surface: 399.407	Negative charged surface: 249.593	Volume: 354.5
Hydrophobic surface: 499.224	Hydrophilic surface: 149.776

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.