MMsINC Database Search


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

MMsINC code: MMs01187356

Type: Neutral
Formula: C₁₇H₂₁F₃N₄O₂S

SMILES:

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

InChI:

InChI=1/C17H21F3N4O2S/c1-4-21-15(25)12-8-7-11(26-12)10-27-16-22-13(17(18,19)20)9-14(23-16)24(5-2)6-3/h7-9H,4-6,10H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9664 kcal/mol

Physical Properties
Molecular Weight: 402.441 g/mol	logS: -6.15917	SlogP: 4.5545	Reactive groups: 0

Topological Properties
Globularity: 0.076184	Sterimol/B1: 3.11299	Sterimol/B2: 3.75927	Sterimol/B3: 6.24934
Sterimol/B4: 7.21721	Sterimol/L: 19.1098

Surface and Volume Properties
Accessible surface: 682.407	Positive charged surface: 396.974	Negative charged surface: 285.433	Volume: 352.125
Hydrophobic surface: 381.103	Hydrophilic surface: 301.304

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.