MMsINC Database Search


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MMsINC code: MMs00984909

Type: Neutral
Formula: C₁₈H₂₃FN₂O₃S

SMILES:

S(Cc1nc(oc1C)-c1ccccc1F)CC(=O)NCCCOCC

InChI:

InChI=1/C18H23FN2O3S/c1-3-23-10-6-9-20-17(22)12-25-11-16-13(2)24-18(21-16)14-7-4-5-8-15(14)19/h4-5,7-8H,3,6,9-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6469 kcal/mol

Physical Properties
Molecular Weight: 366.457 g/mol	logS: -5.45599	SlogP: 3.83152	Reactive groups: 0

Topological Properties
Globularity: 0.0212347	Sterimol/B1: 3.23802	Sterimol/B2: 3.36258	Sterimol/B3: 4.62394
Sterimol/B4: 6.10875	Sterimol/L: 23.8253

Surface and Volume Properties
Accessible surface: 697.374	Positive charged surface: 473.282	Negative charged surface: 224.092	Volume: 348.5
Hydrophobic surface: 563.001	Hydrophilic surface: 134.373

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.