MMsINC Database Search


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MMsINC code: MMs01961776

Type: Neutral
Formula: C₁₃H₁₅N₃O₄S

SMILES:

S(=O)(=O)(NC(=O)c1c2c([nH]c1)cccc2)N1CCOCC1

InChI:

InChI=1/C13H15N3O4S/c17-13(11-9-14-12-4-2-1-3-10(11)12)15-21(18,19)16-5-7-20-8-6-16/h1-4,9,14H,5-8H2,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.805488 kcal/mol

Physical Properties
Molecular Weight: 309.346 g/mol	logS: -2.10835	SlogP: 0.4747	Reactive groups: 0

Topological Properties
Globularity: 0.0618389	Sterimol/B1: 2.55432	Sterimol/B2: 3.45039	Sterimol/B3: 4.31872
Sterimol/B4: 6.5758	Sterimol/L: 14.6595

Surface and Volume Properties
Accessible surface: 501.938	Positive charged surface: 307.396	Negative charged surface: 188.699	Volume: 264.125
Hydrophobic surface: 353.7	Hydrophilic surface: 148.238

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

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Ions/Tautomers related molecules: no related molecules available.