MMsINC Database Search


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MMsINC code: MMs00104070

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc2c(cc(OC)cc2)cc1

InChI:

InChI=1/C17H16N2O3S/c1-22-16-6-4-15-10-17(7-5-14(15)9-16)23(20,21)19-12-13-3-2-8-18-11-13/h2-11,19H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3097 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -3.66088	SlogP: 2.9883	Reactive groups: 0

Topological Properties
Globularity: 0.0773448	Sterimol/B1: 3.51494	Sterimol/B2: 3.71451	Sterimol/B3: 4.66971
Sterimol/B4: 6.49264	Sterimol/L: 17.9229

Surface and Volume Properties
Accessible surface: 567.196	Positive charged surface: 345.484	Negative charged surface: 209.784	Volume: 298.5
Hydrophobic surface: 455.911	Hydrophilic surface: 111.285

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.