MMsINC Database Search


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MMsINC code: MMs01285495

Type: Neutral
Formula: C₁₈H₁₅F₂N₃O₂S

SMILES:

s1c2CCCCc2c2c1ncnc2NC(=O)c1ccc(OC(F)F)cc1

InChI:

InChI=1/C18H15F2N3O2S/c19-18(20)25-11-7-5-10(6-8-11)16(24)23-15-14-12-3-1-2-4-13(12)26-17(14)22-9-21-15/h5-9,18H,1-4H2,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5393 kcal/mol

Physical Properties
Molecular Weight: 375.399 g/mol	logS: -6.05698	SlogP: 4.84364	Reactive groups: 0

Topological Properties
Globularity: 0.0195677	Sterimol/B1: 2.90425	Sterimol/B2: 3.00123	Sterimol/B3: 4.54638
Sterimol/B4: 7.37038	Sterimol/L: 15.6698

Surface and Volume Properties
Accessible surface: 569.687	Positive charged surface: 321.761	Negative charged surface: 243.177	Volume: 316
Hydrophobic surface: 376.231	Hydrophilic surface: 193.456

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.