MMsINC Database Search


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MMsINC code: MMs01649764

Type: Neutral
Formula: C₁₅H₁₄N₃O₃S+

SMILES:

S(=O)(=O)(C)c1ccccc1C(=O)Nc1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C15H13N3O3S/c1-22(20,21)13-9-5-2-6-10(13)14(19)18-15-16-11-7-3-4-8-12(11)17-15/h2-9H,1H3,(H2,16,17,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-9.67244 kcal/mol

Physical Properties
Molecular Weight: 316.361 g/mol	logS: -4.49261	SlogP: 1.6378	Reactive groups: 0

Topological Properties
Globularity: 0.0681795	Sterimol/B1: 2.41668	Sterimol/B2: 3.15931	Sterimol/B3: 4.10237
Sterimol/B4: 7.50122	Sterimol/L: 15.861

Surface and Volume Properties
Accessible surface: 526.613	Positive charged surface: 295.101	Negative charged surface: 231.512	Volume: 277
Hydrophobic surface: 375.849	Hydrophilic surface: 150.764

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

MMs01649765
ENAMINE-ZINC06017544