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MMsINC code: MMs02970158

Type: Neutral
Formula: C₁₉H₂₅N₃O₅S

SMILES:

S(=O)(=O)(NCC(N1CCOCC1)c1cccnc1)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C19H25N3O5S/c1-25-18-6-5-16(12-19(18)26-2)28(23,24)21-14-17(15-4-3-7-20-13-15)22-8-10-27-11-9-22/h3-7,12-13,17,21H,8-11,14H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.66 kcal/mol

Physical Properties
Molecular Weight: 407.491 g/mol	logS: -2.02275	SlogP: 1.5461	Reactive groups: 0

Topological Properties
Globularity: 0.132403	Sterimol/B1: 4.11894	Sterimol/B2: 4.35208	Sterimol/B3: 4.89422
Sterimol/B4: 6.69242	Sterimol/L: 16.2358

Surface and Volume Properties
Accessible surface: 643.149	Positive charged surface: 481.657	Negative charged surface: 161.492	Volume: 371.5
Hydrophobic surface: 533.8	Hydrophilic surface: 109.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02970159
PUBCHEM-ZINC02972665