MMsINC Database Search


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MMsINC code: MMs00843234

Type: Neutral
Formula: C₁₆H₁₇FN₂O₃S

SMILES:

S(=O)(=O)(Cc1ccccc1F)CCC(=O)NCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5161 kcal/mol

Physical Properties
Molecular Weight: 336.387 g/mol	logS: -2.32884	SlogP: 2.3748	Reactive groups: 0

Topological Properties
Globularity: 0.0400552	Sterimol/B1: 2.4603	Sterimol/B2: 3.03222	Sterimol/B3: 4.11661
Sterimol/B4: 5.21107	Sterimol/L: 19.7504

Surface and Volume Properties
Accessible surface: 585.532	Positive charged surface: 358.714	Negative charged surface: 226.819	Volume: 299.75
Hydrophobic surface: 466.4	Hydrophilic surface: 119.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.