MMsINC Database Search


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MMsINC code: MMs01782988

Type: Neutral
Formula: C₂₂H₂₃NO₆S

SMILES:

S(=O)(=O)(NC(C(Oc1ccc2c(OC(=O)C=C2CC)c1C)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO6S/c1-5-16-12-20(24)29-21-14(3)19(11-10-18(16)21)28-22(25)15(4)23-30(26,27)17-8-6-13(2)7-9-17/h6-12,15,23H,5H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1715 kcal/mol

Physical Properties
Molecular Weight: 429.493 g/mol	logS: -6.5567	SlogP: 3.28824	Reactive groups: 0

Topological Properties
Globularity: 0.0598684	Sterimol/B1: 3.10481	Sterimol/B2: 4.6997	Sterimol/B3: 5.63996
Sterimol/B4: 6.15577	Sterimol/L: 17.1757

Surface and Volume Properties
Accessible surface: 672.321	Positive charged surface: 377.653	Negative charged surface: 294.668	Volume: 387.875
Hydrophobic surface: 476.25	Hydrophilic surface: 196.071

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.