MMsINC Database Search


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MMsINC code: MMs02520888

Type: Neutral
Formula: C₁₅H₁₄FNO₄S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1cc(C(O)=O)c(F)cc1

InChI:

InChI=1/C15H14FNO4S/c1-2-17(11-6-4-3-5-7-11)22(20,21)12-8-9-14(16)13(10-12)15(18)19/h3-10H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2961 kcal/mol

Physical Properties
Molecular Weight: 323.344 g/mol	logS: -3.71389	SlogP: 2.7391	Reactive groups: 0

Topological Properties
Globularity: 0.111447	Sterimol/B1: 2.19555	Sterimol/B2: 2.45819	Sterimol/B3: 5.52871
Sterimol/B4: 7.16837	Sterimol/L: 14.2716

Surface and Volume Properties
Accessible surface: 499.915	Positive charged surface: 252.57	Negative charged surface: 247.345	Volume: 275.625
Hydrophobic surface: 331.898	Hydrophilic surface: 168.017

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02520889
NIH-ZINC00258407