MMsINC Database Search


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MMsINC code: MMs03629896

Type: Neutral
Formula: C₂₀H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1cc(ccc1)C(=O)Nc1cccnc1

InChI:

InChI=1/C20H17N3O3S/c24-20(22-17-7-4-11-21-14-17)16-6-3-8-18(13-16)27(25,26)23-12-10-15-5-1-2-9-19(15)23/h1-9,11,13-14H,10,12H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.82 kcal/mol

Physical Properties
Molecular Weight: 379.44 g/mol	logS: -4.01802	SlogP: 3.08527	Reactive groups: 0

Topological Properties
Globularity: 0.0579195	Sterimol/B1: 2.52533	Sterimol/B2: 3.36757	Sterimol/B3: 4.79703
Sterimol/B4: 9.32395	Sterimol/L: 16.8916

Surface and Volume Properties
Accessible surface: 612.759	Positive charged surface: 362.848	Negative charged surface: 249.911	Volume: 339.75
Hydrophobic surface: 506.708	Hydrophilic surface: 106.051

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.