MMsINC Database Search


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MMsINC code: MMs01343771

Type: Neutral
Formula: C₁₉H₂₃N₃O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2nc(oc2cc1)Nc1ccc(OC)cc1OC

InChI:

InChI=1/C19H23N3O5S/c1-5-22(6-2)28(23,24)14-8-10-17-16(12-14)21-19(27-17)20-15-9-7-13(25-3)11-18(15)26-4/h7-12H,5-6H2,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0311 kcal/mol

Physical Properties
Molecular Weight: 405.475 g/mol	logS: -4.90569	SlogP: 3.6191	Reactive groups: 0

Topological Properties
Globularity: 0.0320001	Sterimol/B1: 2.40635	Sterimol/B2: 3.73454	Sterimol/B3: 5.32768
Sterimol/B4: 7.06684	Sterimol/L: 18.7602

Surface and Volume Properties
Accessible surface: 669.057	Positive charged surface: 462.486	Negative charged surface: 206.571	Volume: 368
Hydrophobic surface: 497.609	Hydrophilic surface: 171.448

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.