MMsINC Database Search


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MMsINC code: MMs00329608

Type: Neutral
Formula: C₁₇H₁₈FNO₃S

SMILES:

S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(OCC)c(F)cc1

InChI:

InChI=1/C17H18FNO3S/c1-3-22-17-11-14(8-9-15(17)18)23(20,21)19-12(2)10-13-6-4-5-7-16(13)19/h4-9,11-12H,3,10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3726 kcal/mol

Physical Properties
Molecular Weight: 335.399 g/mol	logS: -4.30595	SlogP: 3.36427	Reactive groups: 0

Topological Properties
Globularity: 0.112331	Sterimol/B1: 2.80559	Sterimol/B2: 4.23775	Sterimol/B3: 5.09526
Sterimol/B4: 6.86002	Sterimol/L: 15.2605

Surface and Volume Properties
Accessible surface: 542.093	Positive charged surface: 308.4	Negative charged surface: 233.692	Volume: 300.75
Hydrophobic surface: 449.65	Hydrophilic surface: 92.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.