MMsINC Database Search


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MMsINC code: MMs01360154

Type: Neutral
Formula: C₁₈H₁₆F₂N₄O₂S

SMILES:

S(CC(=O)Nc1ccc(F)cc1F)c1nnc(n1CC=C)-c1ccoc1C

InChI:

InChI=1/C18H16F2N4O2S/c1-3-7-24-17(13-6-8-26-11(13)2)22-23-18(24)27-10-16(25)21-15-5-4-12(19)9-14(15)20/h3-6,8-9H,1,7,10H2,2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6461 kcal/mol

Physical Properties
Molecular Weight: 390.414 g/mol	logS: -7.18085	SlogP: 4.30792	Reactive groups: 0

Topological Properties
Globularity: 0.0354387	Sterimol/B1: 2.23078	Sterimol/B2: 2.43555	Sterimol/B3: 4.9999
Sterimol/B4: 7.90758	Sterimol/L: 19.8342

Surface and Volume Properties
Accessible surface: 637.685	Positive charged surface: 320.558	Negative charged surface: 317.128	Volume: 339.875
Hydrophobic surface: 476.33	Hydrophilic surface: 161.355

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.