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MMsINC code: MMs01562911

Type: Neutral
Formula: C₁₈H₁₇F₂N₃O₄S

SMILES:

S(C(F)F)c1ccc(NC(=O)c2cc([N+](=O)[O-])c(N3CCOCC3)cc2)cc1

InChI:

InChI=1/C18H17F2N3O4S/c19-18(20)28-14-4-2-13(3-5-14)21-17(24)12-1-6-15(16(11-12)23(25)26)22-7-9-27-10-8-22/h1-6,11,18H,7-10H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.768 kcal/mol

Physical Properties
Molecular Weight: 409.413 g/mol	logS: -5.46926	SlogP: 4.4183	Reactive groups: 0

Topological Properties
Globularity: 0.0334076	Sterimol/B1: 3.17144	Sterimol/B2: 4.11204	Sterimol/B3: 4.26951
Sterimol/B4: 4.66184	Sterimol/L: 19.6691

Surface and Volume Properties
Accessible surface: 614.594	Positive charged surface: 332.517	Negative charged surface: 282.077	Volume: 338.25
Hydrophobic surface: 380.634	Hydrophilic surface: 233.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.