MMsINC Database Search


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MMsINC code: MMs02082281

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₃S

SMILES:

S1(=O)(=O)N(CCCC1)c1ccc(NC(=O)c2cc(ccc2)C(F)(F)F)cc1

InChI:

InChI=1/C18H17F3N2O3S/c19-18(20,21)14-5-3-4-13(12-14)17(24)22-15-6-8-16(9-7-15)23-10-1-2-11-27(23,25)26/h3-9,12H,1-2,10-11H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.538 kcal/mol

Physical Properties
Molecular Weight: 398.405 g/mol	logS: -4.87736	SlogP: 4.1992	Reactive groups: 0

Topological Properties
Globularity: 0.0260667	Sterimol/B1: 2.49841	Sterimol/B2: 3.34623	Sterimol/B3: 3.62465
Sterimol/B4: 6.13673	Sterimol/L: 18.7476

Surface and Volume Properties
Accessible surface: 597.929	Positive charged surface: 281.157	Negative charged surface: 316.772	Volume: 326.625
Hydrophobic surface: 401.733	Hydrophilic surface: 196.196

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.