MMsINC Database Search


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MMsINC code: MMs00899446

Type: Neutral
Formula: C₁₈H₂₀FNO₃S

SMILES:

S(=O)(=O)(Cc1ccccc1F)CCC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C18H20FNO3S/c1-14-6-8-15(9-7-14)12-20-18(21)10-11-24(22,23)13-16-4-2-3-5-17(16)19/h2-9H,10-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6008 kcal/mol

Physical Properties
Molecular Weight: 349.426 g/mol	logS: -4.0609	SlogP: 3.28822	Reactive groups: 0

Topological Properties
Globularity: 0.0433844	Sterimol/B1: 2.18721	Sterimol/B2: 3.59415	Sterimol/B3: 3.98885
Sterimol/B4: 5.54213	Sterimol/L: 21.0047

Surface and Volume Properties
Accessible surface: 634.729	Positive charged surface: 362.066	Negative charged surface: 272.663	Volume: 323.25
Hydrophobic surface: 530.418	Hydrophilic surface: 104.311

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.