MMsINC Database Search


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MMsINC code: MMs01611665

Type: Neutral
Formula: C₂₀H₂₁NO₆S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)COc1ccc(cc1)C(OC)=O)CC

InChI:

InChI=1/C20H21NO6S/c1-3-28(24,25)21-11-10-15-12-16(6-9-18(15)21)19(22)13-27-17-7-4-14(5-8-17)20(23)26-2/h4-9,12H,3,10-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2336 kcal/mol

Physical Properties
Molecular Weight: 403.455 g/mol	logS: -4.34088	SlogP: 2.44707	Reactive groups: 0

Topological Properties
Globularity: 0.0155602	Sterimol/B1: 2.07689	Sterimol/B2: 2.4683	Sterimol/B3: 3.95196
Sterimol/B4: 8.61201	Sterimol/L: 19.7129

Surface and Volume Properties
Accessible surface: 669.954	Positive charged surface: 418.827	Negative charged surface: 251.127	Volume: 362.25
Hydrophobic surface: 514.409	Hydrophilic surface: 155.545

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