MMsINC Database Search


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MMsINC code: MMs01202138

Type: Neutral
Formula: C₁₆H₂₆N₂O₅S

SMILES:

S(Oc1ccc(cc1)CN(CCOC)C(=O)NC(C)C)(=O)(=O)CC

InChI:

InChI=1/C16H26N2O5S/c1-5-24(20,21)23-15-8-6-14(7-9-15)12-18(10-11-22-4)16(19)17-13(2)3/h6-9,13H,5,10-12H2,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3559 kcal/mol

Physical Properties
Molecular Weight: 358.459 g/mol	logS: -2.66398	SlogP: 2.2479	Reactive groups: 1

Topological Properties
Globularity: 0.0576804	Sterimol/B1: 3.27547	Sterimol/B2: 3.94924	Sterimol/B3: 4.26665
Sterimol/B4: 5.60177	Sterimol/L: 16.9751

Surface and Volume Properties
Accessible surface: 616.69	Positive charged surface: 425.607	Negative charged surface: 191.083	Volume: 338.875
Hydrophobic surface: 455.02	Hydrophilic surface: 161.67

Pharmacophoric Properties
Hydrogen bond donors: 1	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.