MMsINC Database Search


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MMsINC code: MMs02873041

Type: Neutral
Formula: C₂₃H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N\N=C\c1cc(OCC)c(OCCCC)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C23H26N2O4S/c1-3-5-14-29-22-13-10-18(15-23(22)28-4-2)17-24-25-30(26,27)21-12-11-19-8-6-7-9-20(19)16-21/h6-13,15-17,25H,3-5,14H2,1-2H3/b24-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.603 kcal/mol

Physical Properties
Molecular Weight: 426.537 g/mol	logS: -6.86269	SlogP: 4.7298	Reactive groups: 0

Topological Properties
Globularity: 0.0721003	Sterimol/B1: 2.54187	Sterimol/B2: 4.41507	Sterimol/B3: 4.72886
Sterimol/B4: 11.1975	Sterimol/L: 17.078

Surface and Volume Properties
Accessible surface: 761.249	Positive charged surface: 466.226	Negative charged surface: 285.07	Volume: 408
Hydrophobic surface: 593.893	Hydrophilic surface: 167.356

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.