MMsINC Database Search


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MMsINC code: MMs00344942

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCO)c1cc(C)c(OC)cc1

InChI:

InChI=1/C16H24N2O5S/c1-12-11-14(3-4-15(12)23-2)24(21,22)18-8-5-13(6-9-18)16(20)17-7-10-19/h3-4,11,13,19H,5-10H2,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6497 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -1.78818	SlogP: 0.51282	Reactive groups: 0

Topological Properties
Globularity: 0.0591891	Sterimol/B1: 2.15541	Sterimol/B2: 4.19154	Sterimol/B3: 4.30136
Sterimol/B4: 6.97567	Sterimol/L: 19.0275

Surface and Volume Properties
Accessible surface: 614.397	Positive charged surface: 447.496	Negative charged surface: 166.901	Volume: 327.375
Hydrophobic surface: 467.79	Hydrophilic surface: 146.607

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.