MMsINC Database Search


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MMsINC code: MMs01278998

Type: Neutral
Formula: C₂₃H₂₈N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CCCOc1ccc(cc1)C)c1cc2OCCOc2cc1

InChI:

InChI=1/C23H28N2O6S/c1-18-4-6-19(7-5-18)29-14-2-3-23(26)24-10-12-25(13-11-24)32(27,28)20-8-9-21-22(17-20)31-16-15-30-21/h4-9,17H,2-3,10-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2088 kcal/mol

Physical Properties
Molecular Weight: 460.551 g/mol	logS: -4.16579	SlogP: 2.45832	Reactive groups: 0

Topological Properties
Globularity: 0.0507311	Sterimol/B1: 2.8529	Sterimol/B2: 4.23485	Sterimol/B3: 4.71349
Sterimol/B4: 7.55792	Sterimol/L: 23.2569

Surface and Volume Properties
Accessible surface: 757.552	Positive charged surface: 517.333	Negative charged surface: 240.218	Volume: 421.625
Hydrophobic surface: 647.246	Hydrophilic surface: 110.306

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.