MMsINC Database Search


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MMsINC code: MMs01459857

Type: Neutral
Formula: C₂₁H₁₉NO₆S₂

SMILES:

s1cccc1C(=O)COC(=O)c1cc(S(=O)(=O)N(C)c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C21H19NO6S2/c1-22(16-8-10-17(27-2)11-9-16)30(25,26)18-6-3-5-15(13-18)21(24)28-14-19(23)20-7-4-12-29-20/h3-13H,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.29 kcal/mol

Physical Properties
Molecular Weight: 445.516 g/mol	logS: -5.46033	SlogP: 3.6215	Reactive groups: 0

Topological Properties
Globularity: 0.0424623	Sterimol/B1: 2.34403	Sterimol/B2: 2.43026	Sterimol/B3: 5.1437
Sterimol/B4: 7.50636	Sterimol/L: 21.5081

Surface and Volume Properties
Accessible surface: 701.198	Positive charged surface: 382.734	Negative charged surface: 318.465	Volume: 387.75
Hydrophobic surface: 560.664	Hydrophilic surface: 140.534

Pharmacophoric Properties
Hydrogen bond donors: 0	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.