MMsINC Database Search


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MMsINC code: MMs00881168

Type: Neutral
Formula: C₁₉H₁₇F₄N₅OS

SMILES:

S(CC(=O)NCCCn1ccnc1)c1nc(cc(n1)C(F)(F)F)-c1ccc(F)cc1

InChI:

InChI=1/C19H17F4N5OS/c20-14-4-2-13(3-5-14)15-10-16(19(21,22)23)27-18(26-15)30-11-17(29)25-6-1-8-28-9-7-24-12-28/h2-5,7,9-10,12H,1,6,8,11H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6154 kcal/mol

Physical Properties
Molecular Weight: 439.437 g/mol	logS: -6.47742	SlogP: 4.3745	Reactive groups: 0

Topological Properties
Globularity: 0.0135704	Sterimol/B1: 3.0021	Sterimol/B2: 3.47665	Sterimol/B3: 3.74002
Sterimol/B4: 7.31454	Sterimol/L: 22.9492

Surface and Volume Properties
Accessible surface: 705.44	Positive charged surface: 376.866	Negative charged surface: 323.039	Volume: 367
Hydrophobic surface: 454.326	Hydrophilic surface: 251.114

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.