MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00907764

Type: Neutral
Formula: C₁₇H₂₅F₂N₃O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1ccc(F)c(C(=O)NCCN(C)C)c1F

InChI:

InChI=1/C17H25F2N3O3S/c1-21(2)12-9-20-17(23)15-13(18)7-8-14(16(15)19)26(24,25)22-10-5-3-4-6-11-22/h7-8H,3-6,9-12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8533 kcal/mol

Physical Properties
Molecular Weight: 389.467 g/mol	logS: -2.88834	SlogP: 1.8209	Reactive groups: 0

Topological Properties
Globularity: 0.062388	Sterimol/B1: 2.43447	Sterimol/B2: 2.99179	Sterimol/B3: 4.8018
Sterimol/B4: 8.88014	Sterimol/L: 17.2889

Surface and Volume Properties
Accessible surface: 626.205	Positive charged surface: 439.07	Negative charged surface: 187.135	Volume: 345.125
Hydrophobic surface: 533.408	Hydrophilic surface: 92.797

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00907765
CHEMDIV-ZINC03046161