MMsINC Database Search


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MMsINC code: MMs01270222

Type: Neutral
Formula: C₂₃H₂₅NO₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(OCC1=CC(Oc2c1cc(C)c(c2)C)=O)=O

InChI:

InChI=1/C23H25NO6S/c1-5-24(6-2)31(27,28)19-9-7-17(8-10-19)23(26)29-14-18-13-22(25)30-21-12-16(4)15(3)11-20(18)21/h7-13H,5-6,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5003 kcal/mol

Physical Properties
Molecular Weight: 443.52 g/mol	logS: -6.47248	SlogP: 3.49334	Reactive groups: 0

Topological Properties
Globularity: 0.0274197	Sterimol/B1: 2.31857	Sterimol/B2: 3.89932	Sterimol/B3: 5.44816
Sterimol/B4: 6.36878	Sterimol/L: 21.3604

Surface and Volume Properties
Accessible surface: 707.266	Positive charged surface: 397.963	Negative charged surface: 309.303	Volume: 406.5
Hydrophobic surface: 506.534	Hydrophilic surface: 200.732

Pharmacophoric Properties
Hydrogen bond donors: 0	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.