MMsINC Database Search


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MMsINC code: MMs01435041

Type: Neutral
Formula: C₂₁H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C21H26N2O5S/c1-4-23(5-2)29(26,27)19-13-18(12-11-16(19)3)21(25)28-15-20(24)22-14-17-9-7-6-8-10-17/h6-13H,4-5,14-15H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3942 kcal/mol

Physical Properties
Molecular Weight: 418.514 g/mol	logS: -4.43553	SlogP: 2.76512	Reactive groups: 0

Topological Properties
Globularity: 0.0486547	Sterimol/B1: 2.52038	Sterimol/B2: 3.16032	Sterimol/B3: 6.02785
Sterimol/B4: 7.58969	Sterimol/L: 19.8407

Surface and Volume Properties
Accessible surface: 719.139	Positive charged surface: 438.781	Negative charged surface: 280.358	Volume: 394.75
Hydrophobic surface: 545.75	Hydrophilic surface: 173.389

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.