MMsINC Database Search


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MMsINC code: MMs02927555

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S₂

SMILES:

s1cccc1S(=O)(=O)NCc1c(n(nc1C)-c1ccccc1)C

InChI:

InChI=1/C16H17N3O2S2/c1-12-15(11-17-23(20,21)16-9-6-10-22-16)13(2)19(18-12)14-7-4-3-5-8-14/h3-10,17H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8276 kcal/mol

Physical Properties
Molecular Weight: 347.463 g/mol	logS: -3.73646	SlogP: 3.29554	Reactive groups: 0

Topological Properties
Globularity: 0.0507823	Sterimol/B1: 2.13933	Sterimol/B2: 3.17968	Sterimol/B3: 4.38773
Sterimol/B4: 7.3101	Sterimol/L: 17.4837

Surface and Volume Properties
Accessible surface: 576.137	Positive charged surface: 278.887	Negative charged surface: 297.25	Volume: 311.5
Hydrophobic surface: 476.695	Hydrophilic surface: 99.442

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.