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MMsINC code: MMs01210063

Type: Neutral
Formula: C₁₆H₂₁F₂N₃O₂S

SMILES:

S1CC(=O)N(C(C(=O)NCCN(C)C)C)C1c1ccc(F)cc1F

InChI:

InChI=1/C16H21F2N3O2S/c1-10(15(23)19-6-7-20(2)3)21-14(22)9-24-16(21)12-5-4-11(17)8-13(12)18/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,19,23)/t10-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0332 kcal/mol

Physical Properties
Molecular Weight: 357.425 g/mol	logS: -3.4341	SlogP: 1.7006	Reactive groups: 0

Topological Properties
Globularity: 0.0907577	Sterimol/B1: 1.969	Sterimol/B2: 5.24741	Sterimol/B3: 5.75853
Sterimol/B4: 6.18345	Sterimol/L: 15.4593

Surface and Volume Properties
Accessible surface: 583.846	Positive charged surface: 382.73	Negative charged surface: 201.116	Volume: 319.125
Hydrophobic surface: 469.312	Hydrophilic surface: 114.534

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01210064
COMGENEX-ZINC06777717