MMsINC Database Search


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MMsINC code: MMs01161978

Type: Neutral
Formula: C₁₇H₂₁FNO₃S+

SMILES:

S(Oc1ccc(cc1)C[NH2+]CC(C)C)(=O)(=O)c1ccc(F)cc1

InChI:

InChI=1/C17H20FNO3S/c1-13(2)11-19-12-14-3-7-16(8-4-14)22-23(20,21)17-9-5-15(18)6-10-17/h3-10,13,19H,11-12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5015 kcal/mol

Physical Properties
Molecular Weight: 338.423 g/mol	logS: -4.22405	SlogP: 2.5792	Reactive groups: 0

Topological Properties
Globularity: 0.0591671	Sterimol/B1: 3.33766	Sterimol/B2: 3.83704	Sterimol/B3: 3.88214
Sterimol/B4: 5.75323	Sterimol/L: 16.9977

Surface and Volume Properties
Accessible surface: 596.578	Positive charged surface: 350.527	Negative charged surface: 246.051	Volume: 318
Hydrophobic surface: 460.895	Hydrophilic surface: 135.683

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01161979
COMGENEX-ZINC04796441