MMsINC Database Search


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MMsINC code: MMs03810999

Type: Neutral
Formula: C₁₈H₂₅F₃N₂O₃S

SMILES:

S(=O)(=O)(NC(CCCCC)C)c1cc2c(CCN(C2)C(=O)C(F)(F)F)cc1

InChI:

InChI=1/C18H25F3N2O3S/c1-3-4-5-6-13(2)22-27(25,26)16-8-7-14-9-10-23(12-15(14)11-16)17(24)18(19,20)21/h7-8,11,13,22H,3-6,9-10,12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8672 kcal/mol

Physical Properties
Molecular Weight: 406.469 g/mol	logS: -4.93171	SlogP: 4.06697	Reactive groups: 0

Topological Properties
Globularity: 0.0570169	Sterimol/B1: 3.64075	Sterimol/B2: 4.33002	Sterimol/B3: 5.1271
Sterimol/B4: 6.17134	Sterimol/L: 18.1912

Surface and Volume Properties
Accessible surface: 638.507	Positive charged surface: 371.601	Negative charged surface: 266.906	Volume: 355.5
Hydrophobic surface: 396.939	Hydrophilic surface: 241.568

Pharmacophoric Properties
Hydrogen bond donors: 1	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.