MMsINC Database Search


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MMsINC code: MMs01576088

Type: Neutral
Formula: C₁₈H₁₇FN₂O₄S

SMILES:

S(Cc1ccccc1F)c1oc(nn1)-c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C18H17FN2O4S/c1-22-14-8-12(9-15(23-2)16(14)24-3)17-20-21-18(25-17)26-10-11-6-4-5-7-13(11)19/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8241 kcal/mol

Physical Properties
Molecular Weight: 376.408 g/mol	logS: -7.18907	SlogP: 4.4602	Reactive groups: 0

Topological Properties
Globularity: 0.0323856	Sterimol/B1: 2.24858	Sterimol/B2: 3.56194	Sterimol/B3: 3.99021
Sterimol/B4: 9.52529	Sterimol/L: 20.1938

Surface and Volume Properties
Accessible surface: 641.32	Positive charged surface: 426.298	Negative charged surface: 215.022	Volume: 336.5
Hydrophobic surface: 515.102	Hydrophilic surface: 126.218

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.