MMsINC Database Search


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MMsINC code: MMs00867120

Type: Neutral
Formula: C₂₁H₁₇N₃O₂S

SMILES:

S(=O)(=O)(N)c1ccc(-n2nc(cc2-c2ccccc2)-c2ccccc2)cc1

InChI:

InChI=1/C21H17N3O2S/c22-27(25,26)19-13-11-18(12-14-19)24-21(17-9-5-2-6-10-17)15-20(23-24)16-7-3-1-4-8-16/h1-15H,(H2,22,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8188 kcal/mol

Physical Properties
Molecular Weight: 375.452 g/mol	logS: -6.55576	SlogP: 3.8537	Reactive groups: 0

Topological Properties
Globularity: 0.0363784	Sterimol/B1: 2.98006	Sterimol/B2: 3.32145	Sterimol/B3: 3.44713
Sterimol/B4: 8.76963	Sterimol/L: 16.9551

Surface and Volume Properties
Accessible surface: 618.727	Positive charged surface: 311.139	Negative charged surface: 307.588	Volume: 344.5
Hydrophobic surface: 467.227	Hydrophilic surface: 151.5

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

MMs00867121
CHEMDIV-ZINC01512741