MMsINC Database Search


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MMsINC code: MMs01317326

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S₂

SMILES:

s1cccc1S(=O)(=O)Nc1ccccc1C(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H19N3O3S2/c25-21(22-12-11-15-14-23-18-8-3-1-6-16(15)18)17-7-2-4-9-19(17)24-29(26,27)20-10-5-13-28-20/h1-10,13-14,23-24H,11-12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5525 kcal/mol

Physical Properties
Molecular Weight: 425.533 g/mol	logS: -5.27713	SlogP: 4.00267	Reactive groups: 0

Topological Properties
Globularity: 0.090289	Sterimol/B1: 2.94044	Sterimol/B2: 3.8482	Sterimol/B3: 6.10086
Sterimol/B4: 7.13468	Sterimol/L: 16.7361

Surface and Volume Properties
Accessible surface: 673.838	Positive charged surface: 348.23	Negative charged surface: 320.939	Volume: 375.875
Hydrophobic surface: 524.626	Hydrophilic surface: 149.212

Pharmacophoric Properties
Hydrogen bond donors: 3	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.