MMsINC Database Search


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MMsINC code: MMs00439955

Type: Neutral
Formula: C₁₈H₂₁FN₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NCCCO)c1ccc(F)cc1

InChI:

InChI=1/C18H21FN2O4S/c19-16-7-9-17(10-8-16)26(24,25)21(13-15-5-2-1-3-6-15)14-18(23)20-11-4-12-22/h1-3,5-10,22H,4,11-14H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7177 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -3.53312	SlogP: 1.7816	Reactive groups: 0

Topological Properties
Globularity: 0.0640296	Sterimol/B1: 2.14851	Sterimol/B2: 3.53937	Sterimol/B3: 3.85712
Sterimol/B4: 9.60433	Sterimol/L: 17.3298

Surface and Volume Properties
Accessible surface: 612.996	Positive charged surface: 373.831	Negative charged surface: 239.165	Volume: 340.5
Hydrophobic surface: 482.369	Hydrophilic surface: 130.627

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.