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MMsINC code: MMs03203533

Type: Neutral
Formula: C₁₅H₁₅N₃O₃S

SMILES:

S(=O)(C)c1cc(OC)c(cc1)-c1[nH]c2c(n1)c(OC)ncc2

InChI:

InChI=1/C15H15N3O3S/c1-20-12-8-9(22(3)19)4-5-10(12)14-17-11-6-7-16-15(21-2)13(11)18-14/h4-8H,1-3H3,(H,17,18)/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0114 kcal/mol

Physical Properties
Molecular Weight: 317.369 g/mol	logS: -3.93429	SlogP: 2.3795	Reactive groups: 0

Topological Properties
Globularity: 0.0264132	Sterimol/B1: 2.29161	Sterimol/B2: 2.67868	Sterimol/B3: 3.35303
Sterimol/B4: 7.94997	Sterimol/L: 15.9727

Surface and Volume Properties
Accessible surface: 559.88	Positive charged surface: 419.265	Negative charged surface: 140.615	Volume: 284.875
Hydrophobic surface: 450.766	Hydrophilic surface: 109.114

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03203534
PUBCHEM-ZINC05115731