MMsINC Database Search


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MMsINC code: MMs02132430

Type: Neutral
Formula: C₁₆H₁₇N₃O₄S

SMILES:

S(=O)(=O)(NCc1c(noc1C)-c1ccccc1)c1c(noc1C)C

InChI:

InChI=1/C16H17N3O4S/c1-10-16(12(3)23-18-10)24(20,21)17-9-14-11(2)22-19-15(14)13-7-5-4-6-8-13/h4-8,17H,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6723 kcal/mol

Physical Properties
Molecular Weight: 347.395 g/mol	logS: -3.61881	SlogP: 2.99976	Reactive groups: 0

Topological Properties
Globularity: 0.15329	Sterimol/B1: 2.75581	Sterimol/B2: 4.48115	Sterimol/B3: 5.71764
Sterimol/B4: 6.03265	Sterimol/L: 14.5995

Surface and Volume Properties
Accessible surface: 551.24	Positive charged surface: 264.864	Negative charged surface: 286.375	Volume: 304.625
Hydrophobic surface: 442.008	Hydrophilic surface: 109.232

Pharmacophoric Properties
Hydrogen bond donors: 1	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.