MMsINC Database Search


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MMsINC code: MMs02154719

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₅S

SMILES:

S(=O)(=O)(CC(=O)Nc1c(cc(cc1C)C)C)c1ccc(cc1[N+](=O)[O-])C(F)(
F)F

InChI:

InChI=1/C18H17F3N2O5S/c1-10-6-11(2)17(12(3)7-10)22-16(24)9-29(27,28)15-5-4-13(18(19,20)21)8-14(15)23(25)26/h4-8H,9H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.722 kcal/mol

Physical Properties
Molecular Weight: 430.403 g/mol	logS: -6.16364	SlogP: 4.26276	Reactive groups: 0

Topological Properties
Globularity: 0.0310517	Sterimol/B1: 3.60239	Sterimol/B2: 3.61264	Sterimol/B3: 4.40816
Sterimol/B4: 5.02027	Sterimol/L: 18.8395

Surface and Volume Properties
Accessible surface: 620.701	Positive charged surface: 266.033	Negative charged surface: 354.668	Volume: 342.75
Hydrophobic surface: 389.465	Hydrophilic surface: 231.236

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.