MMsINC Database Search


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MMsINC code: MMs01434813

Type: Neutral
Formula: C₂₂H₂₈N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCC(=O)NCc1ccc(cc1)C)=O

InChI:

InChI=1/C22H28N2O5S/c1-5-24(6-2)30(27,28)20-13-19(12-9-17(20)4)22(26)29-15-21(25)23-14-18-10-7-16(3)8-11-18/h7-13H,5-6,14-15H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0548 kcal/mol

Physical Properties
Molecular Weight: 432.541 g/mol	logS: -4.90945	SlogP: 3.07354	Reactive groups: 0

Topological Properties
Globularity: 0.0409551	Sterimol/B1: 2.52121	Sterimol/B2: 3.25546	Sterimol/B3: 6.02397
Sterimol/B4: 7.58515	Sterimol/L: 21.0468

Surface and Volume Properties
Accessible surface: 745.792	Positive charged surface: 464.133	Negative charged surface: 281.66	Volume: 412.875
Hydrophobic surface: 570.736	Hydrophilic surface: 175.056

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.