MMsINC Database Search


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MMsINC code: MMs01338779

Type: Neutral
Formula: C₁₈H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NCC(OC)=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H26N2O5S/c1-18(2,3)13-7-9-14(10-8-13)26(23,24)20-11-5-6-15(20)17(22)19-12-16(21)25-4/h7-10,15H,5-6,11-12H2,1-4H3,(H,19,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5258 kcal/mol

Physical Properties
Molecular Weight: 382.481 g/mol	logS: -4.45114	SlogP: 1.4264	Reactive groups: 1

Topological Properties
Globularity: 0.0835562	Sterimol/B1: 3.48237	Sterimol/B2: 4.5994	Sterimol/B3: 4.65825
Sterimol/B4: 7.95762	Sterimol/L: 16.6979

Surface and Volume Properties
Accessible surface: 644.354	Positive charged surface: 441.026	Negative charged surface: 203.328	Volume: 356
Hydrophobic surface: 470.384	Hydrophilic surface: 173.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.