MMsINC Database Search


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MMsINC code: MMs00429408

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(=O)NCCCO)c1cc(C)c(OC)cc1

InChI:

InChI=1/C17H26N2O5S/c1-13-11-15(6-7-16(13)24-2)25(22,23)19-9-3-5-14(12-19)17(21)18-8-4-10-20/h6-7,11,14,20H,3-5,8-10,12H2,1-2H3,(H,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7974 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -1.98995	SlogP: 0.90292	Reactive groups: 0

Topological Properties
Globularity: 0.0433303	Sterimol/B1: 1.969	Sterimol/B2: 4.06437	Sterimol/B3: 4.12613
Sterimol/B4: 8.43588	Sterimol/L: 20.5502

Surface and Volume Properties
Accessible surface: 643.277	Positive charged surface: 466.879	Negative charged surface: 176.399	Volume: 342.625
Hydrophobic surface: 493.664	Hydrophilic surface: 149.613

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.