MMsINC Database Search


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MMsINC code: MMs03203531

Type: Neutral
Formula: C₁₄H₁₃N₃O₃S

SMILES:

S(=O)(=O)(C)c1cc(OC)c(cc1)-c1[nH]c2cccnc2n1

InChI:

InChI=1/C14H13N3O3S/c1-20-12-8-9(21(2,18)19)5-6-10(12)13-16-11-4-3-7-15-14(11)17-13/h3-8H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8137 kcal/mol

Physical Properties
Molecular Weight: 303.342 g/mol	logS: -4.66023	SlogP: 2.037	Reactive groups: 0

Topological Properties
Globularity: 0.0302483	Sterimol/B1: 2.39216	Sterimol/B2: 2.95934	Sterimol/B3: 3.29576
Sterimol/B4: 7.29858	Sterimol/L: 16.1054

Surface and Volume Properties
Accessible surface: 524.346	Positive charged surface: 328.871	Negative charged surface: 195.475	Volume: 264.375
Hydrophobic surface: 401.128	Hydrophilic surface: 123.218

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.