MMsINC Database Search


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MMsINC code: MMs00387412

Type: Neutral
Formula: C₁₈H₁₇F₃N₄O₂S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1nnc(n1CC)-c1ccoc1C

InChI:

InChI=1/C18H17F3N4O2S/c1-3-25-16(14-7-8-27-11(14)2)23-24-17(25)28-10-15(26)22-13-6-4-5-12(9-13)18(19,20)21/h4-9H,3,10H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4822 kcal/mol

Physical Properties
Molecular Weight: 410.42 g/mol	logS: -7.47842	SlogP: 5.19392	Reactive groups: 0

Topological Properties
Globularity: 0.0354373	Sterimol/B1: 2.52759	Sterimol/B2: 3.23607	Sterimol/B3: 4.45912
Sterimol/B4: 6.82852	Sterimol/L: 20.6697

Surface and Volume Properties
Accessible surface: 647.767	Positive charged surface: 303.725	Negative charged surface: 344.043	Volume: 350.125
Hydrophobic surface: 407.222	Hydrophilic surface: 240.545

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.