MMsINC Database Search


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MMsINC code: MMs02117866

Type: Neutral
Formula: C₂₀H₂₅NO₅S

SMILES:

S(Oc1cc(cc(C)c1CN1CCOCC1)C)(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H25NO5S/c1-15-12-16(2)19(14-21-8-10-25-11-9-21)20(13-15)26-27(22,23)18-6-4-17(24-3)5-7-18/h4-7,12-13H,8-11,14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.46 kcal/mol

Physical Properties
Molecular Weight: 391.488 g/mol	logS: -4.64336	SlogP: 3.17834	Reactive groups: 0

Topological Properties
Globularity: 0.0789983	Sterimol/B1: 2.40529	Sterimol/B2: 2.64413	Sterimol/B3: 5.0561
Sterimol/B4: 8.2477	Sterimol/L: 17.1045

Surface and Volume Properties
Accessible surface: 614.251	Positive charged surface: 423.874	Negative charged surface: 190.377	Volume: 360.875
Hydrophobic surface: 527.605	Hydrophilic surface: 86.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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

MMs02117867
KEYORGANICS-ZINC04038368