MMsINC Database Search


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MMsINC code: MMs01438961

Type: Neutral
Formula: C₁₈H₂₆N₂O₆S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)c2cccnc2OCC)CC(C)C)CC1

InChI:

InChI=1/C18H26N2O6S/c1-4-25-17-15(6-5-8-19-17)18(22)26-11-16(21)20(10-13(2)3)14-7-9-27(23,24)12-14/h5-6,8,13-14H,4,7,9-12H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5908 kcal/mol

Physical Properties
Molecular Weight: 398.48 g/mol	logS: -2.45643	SlogP: 1.3088	Reactive groups: 0

Topological Properties
Globularity: 0.0557853	Sterimol/B1: 3.44125	Sterimol/B2: 3.63621	Sterimol/B3: 4.19344
Sterimol/B4: 8.34408	Sterimol/L: 17.1025

Surface and Volume Properties
Accessible surface: 667.671	Positive charged surface: 444.257	Negative charged surface: 223.414	Volume: 363.375
Hydrophobic surface: 469.268	Hydrophilic surface: 198.403

Pharmacophoric Properties
Hydrogen bond donors: 0	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.