MMsINC Database Search


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MMsINC code: MMs00157433

Type: Neutral
Formula: C₁₉H₁₉F₃N₂OS

SMILES:

S1c2c(N(c3c1cccc3)C(=O)CN(CC)CC)cc(cc2)C(F)(F)F

InChI:

InChI=1/C19H19F3N2OS/c1-3-23(4-2)12-18(25)24-14-7-5-6-8-16(14)26-17-10-9-13(11-15(17)24)19(20,21)22/h5-11H,3-4,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.87 kcal/mol

Physical Properties
Molecular Weight: 380.434 g/mol	logS: -5.51775	SlogP: 5.488	Reactive groups: 0

Topological Properties
Globularity: 0.164272	Sterimol/B1: 2.04328	Sterimol/B2: 4.24346	Sterimol/B3: 6.28788
Sterimol/B4: 8.18522	Sterimol/L: 13.7907

Surface and Volume Properties
Accessible surface: 588.36	Positive charged surface: 289.243	Negative charged surface: 299.117	Volume: 330.5
Hydrophobic surface: 386.819	Hydrophilic surface: 201.541

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00157434
ASINEX-ZINC00757960