MMsINC Database Search


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MMsINC code: MMs02612419

Type: Neutral
Formula: C₂₀H₂₁N₃O₅S

SMILES:

S(=O)(=O)(Nc1c2[nH]c(cc2ccc1)C(=O)N1CCOCC1)c1ccc(OC)cc1

InChI:

InChI=1/C20H21N3O5S/c1-27-15-5-7-16(8-6-15)29(25,26)22-17-4-2-3-14-13-18(21-19(14)17)20(24)23-9-11-28-12-10-23/h2-8,13,21-22H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1156 kcal/mol

Physical Properties
Molecular Weight: 415.47 g/mol	logS: -3.87154	SlogP: 2.4497	Reactive groups: 0

Topological Properties
Globularity: 0.168367	Sterimol/B1: 2.52026	Sterimol/B2: 3.20743	Sterimol/B3: 7.39487
Sterimol/B4: 7.71331	Sterimol/L: 17.0596

Surface and Volume Properties
Accessible surface: 642.699	Positive charged surface: 415.274	Negative charged surface: 221.974	Volume: 364.25
Hydrophobic surface: 500.433	Hydrophilic surface: 142.266

Pharmacophoric Properties
Hydrogen bond donors: 2	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.