MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02167323

Type: Neutral
Formula: C₁₈H₁₅N₃O₄S

SMILES:

S(=O)(=O)(N)c1cc(NC(=O)c2cccnc2Oc2ccccc2)ccc1

InChI:

InChI=1/C18H15N3O4S/c19-26(23,24)15-9-4-6-13(12-15)21-17(22)16-10-5-11-20-18(16)25-14-7-2-1-3-8-14/h1-12H,(H,21,22)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6438 kcal/mol

Physical Properties
Molecular Weight: 369.401 g/mol	logS: -4.41731	SlogP: 2.7736	Reactive groups: 0

Topological Properties
Globularity: 0.0670037	Sterimol/B1: 2.63454	Sterimol/B2: 3.16358	Sterimol/B3: 4.00729
Sterimol/B4: 8.42886	Sterimol/L: 15.6804

Surface and Volume Properties
Accessible surface: 612.035	Positive charged surface: 342.56	Negative charged surface: 269.475	Volume: 320.75
Hydrophobic surface: 441.707	Hydrophilic surface: 170.328

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02167324
MAYBRIDGE-ZINC04325281