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MMsINC code: MMs01491150

Type: Neutral
Formula: C₁₉H₂₀N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)Cc1c2c(oc1)cc(OC)cc2

InChI:

InChI=1/C19H20N2O5S/c1-25-15-4-7-17-14(12-26-18(17)11-15)10-19(22)21-9-8-13-2-5-16(6-3-13)27(20,23)24/h2-7,11-12H,8-10H2,1H3,(H,21,22)(H2,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4719 kcal/mol

Physical Properties
Molecular Weight: 388.444 g/mol	logS: -5.14417	SlogP: 1.99014	Reactive groups: 0

Topological Properties
Globularity: 0.0408703	Sterimol/B1: 2.12433	Sterimol/B2: 3.63974	Sterimol/B3: 4.22245
Sterimol/B4: 8.33177	Sterimol/L: 20.3026

Surface and Volume Properties
Accessible surface: 668.737	Positive charged surface: 406.874	Negative charged surface: 257.753	Volume: 347.375
Hydrophobic surface: 472.103	Hydrophilic surface: 196.634

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01491151
ENAMINE-ZINC03524963