MMsINC Database Search


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MMsINC code: MMs01555884

Type: Neutral
Formula: C₂₀H₂₃NO₆S

SMILES:

S1(=O)(=O)CC(N(C(=O)COC(=O)c2cc3c(cc2OC)cccc3)CC)CC1

InChI:

InChI=1/C20H23NO6S/c1-3-21(16-8-9-28(24,25)13-16)19(22)12-27-20(23)17-10-14-6-4-5-7-15(14)11-18(17)26-2/h4-7,10-11,16H,3,8-9,12-13H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9146 kcal/mol

Physical Properties
Molecular Weight: 405.471 g/mol	logS: -4.55044	SlogP: 2.0408	Reactive groups: 0

Topological Properties
Globularity: 0.0370769	Sterimol/B1: 2.39878	Sterimol/B2: 3.03969	Sterimol/B3: 4.81764
Sterimol/B4: 8.91607	Sterimol/L: 17.6094

Surface and Volume Properties
Accessible surface: 663.611	Positive charged surface: 401.6	Negative charged surface: 250.112	Volume: 364.375
Hydrophobic surface: 512.475	Hydrophilic surface: 151.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.