MMsINC Database Search


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MMsINC code: MMs03103286

Type: Neutral
Formula: C₂₀H₁₇N₃O₂S₂

SMILES:

s1cc(nc1NC(=O)c1cc2scnc2cc1)-c1ccc(OCCC)cc1

InChI:

InChI=1/C20H17N3O2S2/c1-2-9-25-15-6-3-13(4-7-15)17-11-26-20(22-17)23-19(24)14-5-8-16-18(10-14)27-12-21-16/h3-8,10-12H,2,9H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1006 kcal/mol

Physical Properties
Molecular Weight: 395.507 g/mol	logS: -6.48589	SlogP: 5.4609	Reactive groups: 0

Topological Properties
Globularity: 0.00283523	Sterimol/B1: 2.37615	Sterimol/B2: 2.37636	Sterimol/B3: 4.28748
Sterimol/B4: 4.7777	Sterimol/L: 24.3286

Surface and Volume Properties
Accessible surface: 675.302	Positive charged surface: 378.684	Negative charged surface: 296.618	Volume: 355.375
Hydrophobic surface: 527.239	Hydrophilic surface: 148.063

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.