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MMsINC code: MMs01517786

Type: Tautomer
Formula: C₁₆H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CN1CCCCC1C

InChI:

InChI=1/C16H25N3O3S/c1-13-4-2-3-11-19(13)12-16(20)18-10-9-14-5-7-15(8-6-14)23(17,21)22/h5-8,13H,2-4,9-12H2,1H3,(H,18,20)(H2,17,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4029 kcal/mol

Physical Properties
Molecular Weight: 339.46 g/mol	logS: -2.79834	SlogP: 0.86707	Reactive groups: 0

Topological Properties
Globularity: 0.0393484	Sterimol/B1: 2.02932	Sterimol/B2: 3.68501	Sterimol/B3: 3.917
Sterimol/B4: 6.80176	Sterimol/L: 19.4346

Surface and Volume Properties
Accessible surface: 614.721	Positive charged surface: 413.828	Negative charged surface: 200.893	Volume: 319.75
Hydrophobic surface: 421.08	Hydrophilic surface: 193.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01517785
ENAMINE-ZINC03583752