MMsINC Database Search


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MMsINC code: MMs01668114

Type: Neutral
Formula: C₂₀H₂₃NO₆S

SMILES:

S(=O)(=O)(NC1CC1)c1cc(ccc1OC)C(OCCOc1ccc(cc1)C)=O

InChI:

InChI=1/C20H23NO6S/c1-14-3-8-17(9-4-14)26-11-12-27-20(22)15-5-10-18(25-2)19(13-15)28(23,24)21-16-6-7-16/h3-5,8-10,13,16,21H,6-7,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5242 kcal/mol

Physical Properties
Molecular Weight: 405.471 g/mol	logS: -4.52599	SlogP: 2.68012	Reactive groups: 0

Topological Properties
Globularity: 0.0510693	Sterimol/B1: 3.55476	Sterimol/B2: 4.60259	Sterimol/B3: 5.13616
Sterimol/B4: 5.99711	Sterimol/L: 20.8452

Surface and Volume Properties
Accessible surface: 706.825	Positive charged surface: 445.454	Negative charged surface: 261.371	Volume: 372.5
Hydrophobic surface: 543.396	Hydrophilic surface: 163.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.