MMsINC Database Search


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MMsINC code: MMs01796082

Type: Neutral
Formula: C₂₂H₂₃NO₆S

SMILES:

S(=O)(=O)(NC(C(Oc1c2c(OC(=O)C=C2CC)cc(c1)C)=O)C)c1ccc(cc1)C

InChI:

InChI=1/C22H23NO6S/c1-5-16-12-20(24)28-18-10-14(3)11-19(21(16)18)29-22(25)15(4)23-30(26,27)17-8-6-13(2)7-9-17/h6-12,15,23H,5H2,1-4H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.231 kcal/mol

Physical Properties
Molecular Weight: 429.493 g/mol	logS: -6.87015	SlogP: 3.28824	Reactive groups: 0

Topological Properties
Globularity: 0.041754	Sterimol/B1: 2.20403	Sterimol/B2: 3.13475	Sterimol/B3: 4.60891
Sterimol/B4: 8.02467	Sterimol/L: 17.7157

Surface and Volume Properties
Accessible surface: 655.416	Positive charged surface: 355.673	Negative charged surface: 299.743	Volume: 384.625
Hydrophobic surface: 462.376	Hydrophilic surface: 193.04

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.