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MMsINC code: MMs01633154

Type: Ionized
Formula: C₁₆H₁₆FN₄O₄S-

SMILES:

S(=O)([O-])(=[NH])c1cc([N+](=O)[O-])c(N2CCN(CC2)c2ccccc2F)cc
1

InChI:

InChI=1/C16H16FN4O4S/c17-13-3-1-2-4-14(13)19-7-9-20(10-8-19)15-6-5-12(26(18,24)25)11-16(15)21(22)23/h1-6,11H,7-10H2,(H-,18,24,25)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.736 kcal/mol

Physical Properties
Molecular Weight: 379.392 g/mol	logS: -4.51909	SlogP: 2.0321	Reactive groups: 0

Topological Properties
Globularity: 0.0468195	Sterimol/B1: 3.35496	Sterimol/B2: 3.64463	Sterimol/B3: 3.97437
Sterimol/B4: 4.86948	Sterimol/L: 17.948

Surface and Volume Properties
Accessible surface: 565.63	Positive charged surface: 277.128	Negative charged surface: 288.502	Volume: 315
Hydrophobic surface: 381.239	Hydrophilic surface: 184.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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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Parent related molecule:

MMs01633153
ENAMINE-ZINC05688389