MMsINC Database Search


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MMsINC code: MMs00894377

Type: Neutral
Formula: C₁₆H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NC(CC)C(=O)N(CCCC)C)c1ccc(cc1)C

InChI:

InChI=1/C16H26N2O3S/c1-5-7-12-18(4)16(19)15(6-2)17-22(20,21)14-10-8-13(3)9-11-14/h8-11,15,17H,5-7,12H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4624 kcal/mol

Physical Properties
Molecular Weight: 326.461 g/mol	logS: -3.33654	SlogP: 2.31042	Reactive groups: 0

Topological Properties
Globularity: 0.126431	Sterimol/B1: 2.00252	Sterimol/B2: 4.17616	Sterimol/B3: 5.12558
Sterimol/B4: 7.30962	Sterimol/L: 16.6274

Surface and Volume Properties
Accessible surface: 586.153	Positive charged surface: 384.65	Negative charged surface: 201.503	Volume: 323
Hydrophobic surface: 453.333	Hydrophilic surface: 132.82

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.