MMsINC Database Search


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MMsINC code: MMs02029125

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NCCc1nc2n(c1)C=CC=C2)c1ccc(OC)cc1

InChI:

InChI=1/C16H17N3O3S/c1-22-14-5-7-15(8-6-14)23(20,21)17-10-9-13-12-19-11-3-2-4-16(19)18-13/h2-8,11-12,17H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.324 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -2.48637	SlogP: 1.91017	Reactive groups: 0

Topological Properties
Globularity: 0.0485824	Sterimol/B1: 2.30423	Sterimol/B2: 3.36825	Sterimol/B3: 3.8457
Sterimol/B4: 8.95662	Sterimol/L: 15.5027

Surface and Volume Properties
Accessible surface: 581.267	Positive charged surface: 351.538	Negative charged surface: 229.729	Volume: 301
Hydrophobic surface: 458.265	Hydrophilic surface: 123.002

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.