MMsINC Database Search


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MMsINC code: MMs01611756

Type: Neutral
Formula: C₂₀H₂₁NO₆S

SMILES:

S(=O)(=O)(N1CCc2cc(ccc12)C(=O)COC(=O)c1cccc(C)c1O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8297 kcal/mol

Physical Properties
Molecular Weight: 403.455 g/mol	logS: -4.08902	SlogP: 2.45249	Reactive groups: 0

Topological Properties
Globularity: 0.0149946	Sterimol/B1: 2.21065	Sterimol/B2: 2.46179	Sterimol/B3: 4.00351
Sterimol/B4: 7.80609	Sterimol/L: 20.6242

Surface and Volume Properties
Accessible surface: 660.258	Positive charged surface: 398.288	Negative charged surface: 261.969	Volume: 361.875
Hydrophobic surface: 484.139	Hydrophilic surface: 176.119

Pharmacophoric Properties
Hydrogen bond donors: 1	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.