MMsINC Database Search


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MMsINC code: MMs02024463

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S₂

SMILES:

s1cc(nc1-c1cccnc1)CCNS(=O)(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H17N3O2S2/c24-27(25,19-8-7-15-4-1-2-5-16(15)12-19)22-11-9-18-14-26-20(23-18)17-6-3-10-21-13-17/h1-8,10,12-14,22H,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4888 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -5.38018	SlogP: 3.87927	Reactive groups: 0

Topological Properties
Globularity: 0.0687774	Sterimol/B1: 3.13532	Sterimol/B2: 3.18378	Sterimol/B3: 4.09331
Sterimol/B4: 8.64206	Sterimol/L: 15.9313

Surface and Volume Properties
Accessible surface: 654.261	Positive charged surface: 353.48	Negative charged surface: 289.71	Volume: 353.5
Hydrophobic surface: 543.591	Hydrophilic surface: 110.67

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.