MMsINC Database Search


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MMsINC code: MMs01434788

Type: Neutral
Formula: C₂₃H₂₅NO₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1C)C(OCC1=CC(Oc2c1ccc(c2)C)=O)=O

InChI:

InChI=1/C23H25NO6S/c1-5-24(6-2)31(27,28)21-12-17(9-8-16(21)4)23(26)29-14-18-13-22(25)30-20-11-15(3)7-10-19(18)20/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)=83.8708 kcal/mol

Physical Properties
Molecular Weight: 443.52 g/mol	logS: -6.15903	SlogP: 3.49334	Reactive groups: 0

Topological Properties
Globularity: 0.0385284	Sterimol/B1: 2.52573	Sterimol/B2: 3.20879	Sterimol/B3: 5.99594
Sterimol/B4: 7.55435	Sterimol/L: 19.04

Surface and Volume Properties
Accessible surface: 712.691	Positive charged surface: 404.909	Negative charged surface: 307.782	Volume: 407.25
Hydrophobic surface: 524.127	Hydrophilic surface: 188.564

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.