MMsINC Database Search


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MMsINC code: MMs02024468

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S₂

SMILES:

s1cc(nc1-c1cccnc1)CCNS(=O)(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C20H23N3O3S2/c1-2-3-13-26-18-6-8-19(9-7-18)28(24,25)22-12-10-17-15-27-20(23-17)16-5-4-11-21-14-16/h4-9,11,14-15,22H,2-3,10,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7599 kcal/mol

Physical Properties
Molecular Weight: 417.554 g/mol	logS: -4.59688	SlogP: 3.90497	Reactive groups: 0

Topological Properties
Globularity: 0.0476093	Sterimol/B1: 3.66477	Sterimol/B2: 3.66492	Sterimol/B3: 5.47985
Sterimol/B4: 9.71071	Sterimol/L: 17.3332

Surface and Volume Properties
Accessible surface: 715.068	Positive charged surface: 444.411	Negative charged surface: 270.656	Volume: 382.875
Hydrophobic surface: 576.009	Hydrophilic surface: 139.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.