MMsINC Database Search


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MMsINC code: MMs01358767

Type: Neutral
Formula: C₁₈H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C18H26N2O5S/c1-3-20(4-2)26(23,24)16-11-9-14(10-12-16)18(22)25-13-17(21)19-15-7-5-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5579 kcal/mol

Physical Properties
Molecular Weight: 382.481 g/mol	logS: -3.46308	SlogP: 1.9327	Reactive groups: 0

Topological Properties
Globularity: 0.0333202	Sterimol/B1: 2.56407	Sterimol/B2: 3.0208	Sterimol/B3: 4.78341
Sterimol/B4: 7.0643	Sterimol/L: 20.6222

Surface and Volume Properties
Accessible surface: 665.986	Positive charged surface: 434.651	Negative charged surface: 231.335	Volume: 359.75
Hydrophobic surface: 488.895	Hydrophilic surface: 177.091

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