MMsINC Database Search


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MMsINC code: MMs01979742

Type: Neutral
Formula: C₁₉H₁₉N₃O₄S₂

SMILES:

s1c2cc(S(=O)(=O)N3CCCC3)ccc2nc1NC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C19H19N3O4S2/c1-26-14-6-4-5-13(11-14)18(23)21-19-20-16-8-7-15(12-17(16)27-19)28(24,25)22-9-2-3-10-22/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2503 kcal/mol

Physical Properties
Molecular Weight: 417.51 g/mol	logS: -5.15804	SlogP: 3.3417	Reactive groups: 0

Topological Properties
Globularity: 0.042515	Sterimol/B1: 2.78597	Sterimol/B2: 3.44098	Sterimol/B3: 4.85204
Sterimol/B4: 5.57326	Sterimol/L: 20.7749

Surface and Volume Properties
Accessible surface: 669.702	Positive charged surface: 409.195	Negative charged surface: 260.507	Volume: 360.5
Hydrophobic surface: 529.028	Hydrophilic surface: 140.674

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.