MMsINC Database Search


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MMsINC code: MMs01308721

Type: Neutral
Formula: C₁₇H₂₂F₃N₃OS

SMILES:

S1\C(=N\C(C)C)\N(C(C)C)C(=O)NC1(C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C17H22F3N3OS/c1-10(2)21-15-23(11(3)4)14(24)22-16(25-15,17(18,19)20)13-8-6-12(5)7-9-13/h6-11H,1-5H3,(H,22,24)/b21-15-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7401 kcal/mol

Physical Properties
Molecular Weight: 373.443 g/mol	logS: -5.86671	SlogP: 5.37272	Reactive groups: 0

Topological Properties
Globularity: 0.117109	Sterimol/B1: 3.27811	Sterimol/B2: 5.03195	Sterimol/B3: 5.28131
Sterimol/B4: 5.42752	Sterimol/L: 14.6029

Surface and Volume Properties
Accessible surface: 586.302	Positive charged surface: 331.235	Negative charged surface: 255.068	Volume: 330.875
Hydrophobic surface: 397.975	Hydrophilic surface: 188.327

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.