MMsINC Database Search


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MMsINC code: MMs02039733

Type: Neutral
Formula: C₁₉H₁₅F₄N₃OS

SMILES:

S(CCNC(=O)c1ccc(cc1)C(F)(F)F)c1[nH]c(cn1)-c1ccc(F)cc1

InChI:

InChI=1/C19H15F4N3OS/c20-15-7-3-12(4-8-15)16-11-25-18(26-16)28-10-9-24-17(27)13-1-5-14(6-2-13)19(21,22)23/h1-8,11H,9-10H2,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1308 kcal/mol

Physical Properties
Molecular Weight: 409.407 g/mol	logS: -7.29942	SlogP: 5.0682	Reactive groups: 0

Topological Properties
Globularity: 0.00383689	Sterimol/B1: 2.37471	Sterimol/B2: 2.81293	Sterimol/B3: 2.90687
Sterimol/B4: 6.1475	Sterimol/L: 22.5994

Surface and Volume Properties
Accessible surface: 655.067	Positive charged surface: 308.655	Negative charged surface: 346.411	Volume: 343.25
Hydrophobic surface: 430.026	Hydrophilic surface: 225.041

Pharmacophoric Properties
Hydrogen bond donors: 3	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.