MMsINC Database Search


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MMsINC code: MMs01275749

Type: Neutral
Formula: C₂₃H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(Cc1occc1)CC(=O)NCc1ccc(cc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C23H26N2O5S/c1-3-29-20-10-12-22(13-11-20)31(27,28)25(16-21-5-4-14-30-21)17-23(26)24-15-19-8-6-18(2)7-9-19/h4-14H,3,15-17H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2202 kcal/mol

Physical Properties
Molecular Weight: 442.536 g/mol	logS: -5.60989	SlogP: 4.02682	Reactive groups: 0

Topological Properties
Globularity: 0.0742475	Sterimol/B1: 1.98193	Sterimol/B2: 2.74486	Sterimol/B3: 5.54775
Sterimol/B4: 14.338	Sterimol/L: 17.5562

Surface and Volume Properties
Accessible surface: 743.206	Positive charged surface: 440.085	Negative charged surface: 303.121	Volume: 418.625
Hydrophobic surface: 615.279	Hydrophilic surface: 127.927

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.