MMsINC Database Search


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MMsINC code: MMs01138413

Type: Neutral
Formula: C₂₁H₂₇NO₆S

SMILES:

S(Oc1ccc(cc1)CN(C(=O)c1cc(OC)cc(OC)c1)C(C)C)(=O)(=O)CC

InChI:

InChI=1/C21H27NO6S/c1-6-29(24,25)28-18-9-7-16(8-10-18)14-22(15(2)3)21(23)17-11-19(26-4)13-20(12-17)27-5/h7-13,15H,6,14H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=293.52 kcal/mol

Physical Properties
Molecular Weight: 421.514 g/mol	logS: -4.54878	SlogP: 3.7495	Reactive groups: 1

Topological Properties
Globularity: 0.0341986	Sterimol/B1: 2.89866	Sterimol/B2: 4.32457	Sterimol/B3: 4.4254
Sterimol/B4: 5.41122	Sterimol/L: 19.6449

Surface and Volume Properties
Accessible surface: 671.869	Positive charged surface: 444.477	Negative charged surface: 227.392	Volume: 385.5
Hydrophobic surface: 499.067	Hydrophilic surface: 172.802

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.