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MMsINC code: MMs01187417

Type: Neutral
Formula: C₁₇H₂₁F₃N₄O₂S

SMILES:

S(Cc1oc(cc1)C(=O)NCC)c1nc(cc(n1)N(CCC)C)C(F)(F)F

InChI:

InChI=1/C17H21F3N4O2S/c1-4-8-24(3)14-9-13(17(18,19)20)22-16(23-14)27-10-11-6-7-12(26-11)15(25)21-5-2/h6-7,9H,4-5,8,10H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3251 kcal/mol

Physical Properties
Molecular Weight: 402.441 g/mol	logS: -6.03373	SlogP: 4.5545	Reactive groups: 0

Topological Properties
Globularity: 0.0761248	Sterimol/B1: 3.57435	Sterimol/B2: 4.05076	Sterimol/B3: 5.68364
Sterimol/B4: 6.0865	Sterimol/L: 19.5475

Surface and Volume Properties
Accessible surface: 693.856	Positive charged surface: 417.725	Negative charged surface: 276.131	Volume: 352.625
Hydrophobic surface: 410.59	Hydrophilic surface: 283.266

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.