MMsINC Database Search


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MMsINC code: MMs00222056

Type: Neutral
Formula: C₁₉H₂₅N₃O₅S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cc(OC)ccc1)c1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C19H25N3O5S2/c1-20(2)28(23,24)18-7-9-19(10-8-18)29(25,26)22-13-11-21(12-14-22)16-5-4-6-17(15-16)27-3/h4-10,15H,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.689 kcal/mol

Physical Properties
Molecular Weight: 439.557 g/mol	logS: -3.13297	SlogP: 1.4564	Reactive groups: 0

Topological Properties
Globularity: 0.105363	Sterimol/B1: 3.02941	Sterimol/B2: 3.68712	Sterimol/B3: 4.9645
Sterimol/B4: 7.28033	Sterimol/L: 18.4703

Surface and Volume Properties
Accessible surface: 668.15	Positive charged surface: 455.453	Negative charged surface: 212.697	Volume: 387
Hydrophobic surface: 533.26	Hydrophilic surface: 134.89

Pharmacophoric Properties
Hydrogen bond donors: 0	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.