MMsINC Database Search


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MMsINC code: MMs01500577

Type: Neutral
Formula: C₂₀H₂₃NO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(OCCc1ccc(OC)cc1)=O

InChI:

InChI=1/C20H23NO6S/c1-25-18-6-2-16(3-7-18)10-13-27-20(22)17-4-8-19(9-5-17)28(23,24)21-11-14-26-15-12-21/h2-9H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1243 kcal/mol

Physical Properties
Molecular Weight: 405.471 g/mol	logS: -3.8514	SlogP: 2.11557	Reactive groups: 0

Topological Properties
Globularity: 0.040359	Sterimol/B1: 2.77421	Sterimol/B2: 3.28544	Sterimol/B3: 5.01737
Sterimol/B4: 5.26151	Sterimol/L: 22.1977

Surface and Volume Properties
Accessible surface: 688.156	Positive charged surface: 464.863	Negative charged surface: 223.293	Volume: 368.75
Hydrophobic surface: 573.832	Hydrophilic surface: 114.324

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.