MMsINC Database Search


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MMsINC code: MMs02068182

Type: Neutral
Formula: C₁₆H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(F)cc1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C16H17FN2O3S/c17-15-8-6-13(7-9-15)12-19-23(21,22)11-10-18-16(20)14-4-2-1-3-5-14/h1-9,19H,10-12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0203 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -3.40235	SlogP: 1.9415	Reactive groups: 0

Topological Properties
Globularity: 0.0206836	Sterimol/B1: 2.68764	Sterimol/B2: 3.01881	Sterimol/B3: 3.81339
Sterimol/B4: 6.16123	Sterimol/L: 19.5716

Surface and Volume Properties
Accessible surface: 591.712	Positive charged surface: 305.004	Negative charged surface: 286.708	Volume: 300.25
Hydrophobic surface: 461.28	Hydrophilic surface: 130.432

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.