MMsINC Database Search


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MMsINC code: MMs01404965

Type: Neutral
Formula: C₁₇H₁₈F₂N₂O₂S

SMILES:

S1\C(=C\c2ccc(OC(F)F)cc2)\C(=O)N=C1NC1CCCCC1

InChI:

InChI=1/C17H18F2N2O2S/c18-16(19)23-13-8-6-11(7-9-13)10-14-15(22)21-17(24-14)20-12-4-2-1-3-5-12/h6-10,12,16H,1-5H2,(H,20,21,22)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3417 kcal/mol

Physical Properties
Molecular Weight: 352.405 g/mol	logS: -4.79082	SlogP: 4.6005	Reactive groups: 0

Topological Properties
Globularity: 0.0428558	Sterimol/B1: 2.46684	Sterimol/B2: 4.02366	Sterimol/B3: 4.60425
Sterimol/B4: 4.79703	Sterimol/L: 18.0738

Surface and Volume Properties
Accessible surface: 579.591	Positive charged surface: 342.862	Negative charged surface: 236.73	Volume: 309.25
Hydrophobic surface: 384.862	Hydrophilic surface: 194.729

Pharmacophoric Properties
Hydrogen bond donors: 1	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.