MMsINC Database Search


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MMsINC code: MMs02037995

Type: Neutral
Formula: C₁₇H₁₇FN₂O₂S

SMILES:

S(=O)(=O)(CCC)c1nc2c(n1Cc1cc(F)ccc1)cccc2

InChI:

InChI=1/C17H17FN2O2S/c1-2-10-23(21,22)17-19-15-8-3-4-9-16(15)20(17)12-13-6-5-7-14(18)11-13/h3-9,11H,2,10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.717 kcal/mol

Physical Properties
Molecular Weight: 332.399 g/mol	logS: -5.03288	SlogP: 3.6738	Reactive groups: 0

Topological Properties
Globularity: 0.13659	Sterimol/B1: 2.37774	Sterimol/B2: 4.16229	Sterimol/B3: 5.11849
Sterimol/B4: 6.82178	Sterimol/L: 14.1401

Surface and Volume Properties
Accessible surface: 512.769	Positive charged surface: 267.874	Negative charged surface: 244.894	Volume: 301.75
Hydrophobic surface: 407.582	Hydrophilic surface: 105.187

Pharmacophoric Properties
Hydrogen bond donors: 0	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.