MMsINC Database Search


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MMsINC code: MMs01511243

Type: Neutral
Formula: C₁₇H₂₀N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)COc1ccccc1C

InChI:

InChI=1/C17H20N2O4S/c1-13-4-2-3-5-16(13)23-12-17(20)19-11-10-14-6-8-15(9-7-14)24(18,21)22/h2-9H,10-12H2,1H3,(H,19,20)(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1253 kcal/mol

Physical Properties
Molecular Weight: 348.423 g/mol	logS: -3.82428	SlogP: 1.38009	Reactive groups: 0

Topological Properties
Globularity: 0.025678	Sterimol/B1: 2.04563	Sterimol/B2: 3.616	Sterimol/B3: 3.61985
Sterimol/B4: 6.69058	Sterimol/L: 21.1817

Surface and Volume Properties
Accessible surface: 625.088	Positive charged surface: 364.506	Negative charged surface: 260.582	Volume: 321.875
Hydrophobic surface: 441.115	Hydrophilic surface: 183.973

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

MMs01511244
ENAMINE-ZINC03565721