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MMsINC code: MMs01399920

Type: Neutral
Formula: C₁₉H₃₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)NCC(CN(C)C)(C)C

InChI:

InChI=1/C19H31N3O4S/c1-15-6-7-16(18(23)20-13-19(2,3)14-21(4)5)12-17(15)27(24,25)22-8-10-26-11-9-22/h6-7,12H,8-11,13-14H2,1-5H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.243 kcal/mol

Physical Properties
Molecular Weight: 397.54 g/mol	logS: -2.39972	SlogP: 1.33352	Reactive groups: 0

Topological Properties
Globularity: 0.0498146	Sterimol/B1: 2.54034	Sterimol/B2: 3.33823	Sterimol/B3: 4.26444
Sterimol/B4: 7.44325	Sterimol/L: 18.9669

Surface and Volume Properties
Accessible surface: 656.921	Positive charged surface: 477.91	Negative charged surface: 179.012	Volume: 380.375
Hydrophobic surface: 526.547	Hydrophilic surface: 130.374

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

MMs01399921
ENAMINE-ZINC03368108