MMsINC Database Search


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MMsINC code: MMs00563206

Type: Neutral
Formula: C₁₈H₂₀FN₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1C)c1cc(C)c([N+](=O)[O-])cc1F)c1ccccc1

InChI:

InChI=1/C18H20FN3O4S/c1-13-10-18(16(19)11-17(13)22(23)24)20-8-9-21(14(2)12-20)27(25,26)15-6-4-3-5-7-15/h3-7,10-11,14H,8-9,12H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.761 kcal/mol

Physical Properties
Molecular Weight: 393.439 g/mol	logS: -4.74192	SlogP: 2.94172	Reactive groups: 0

Topological Properties
Globularity: 0.0831082	Sterimol/B1: 3.02119	Sterimol/B2: 3.02201	Sterimol/B3: 4.93659
Sterimol/B4: 5.25223	Sterimol/L: 18.201

Surface and Volume Properties
Accessible surface: 602.32	Positive charged surface: 311.206	Negative charged surface: 291.115	Volume: 337.25
Hydrophobic surface: 459.395	Hydrophilic surface: 142.925

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.