MMsINC Database Search


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MMsINC code: MMs01504003

Type: Neutral
Formula: C₂₃H₂₁NO₆S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(OC(C(=O)Nc1ccc(Oc2ccccc2)cc1)C)=O

InChI:

InChI=1/C23H21NO6S/c1-16(29-23(26)17-8-14-21(15-9-17)31(2,27)28)22(25)24-18-10-12-20(13-11-18)30-19-6-4-3-5-7-19/h3-16H,1-2H3,(H,24,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.432 kcal/mol

Physical Properties
Molecular Weight: 439.488 g/mol	logS: -6.01365	SlogP: 4.0664	Reactive groups: 0

Topological Properties
Globularity: 0.0434397	Sterimol/B1: 2.21468	Sterimol/B2: 3.54664	Sterimol/B3: 4.29178
Sterimol/B4: 9.07638	Sterimol/L: 21.9102

Surface and Volume Properties
Accessible surface: 733.716	Positive charged surface: 387.827	Negative charged surface: 345.889	Volume: 396.375
Hydrophobic surface: 579.37	Hydrophilic surface: 154.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.