MMsINC Database Search


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

MMsINC code: MMs00735445

Type: Neutral
Formula: C₁₈H₁₇ClF₃N₃OS

SMILES:

Clc1ccc(cc1NC(=O)CSc1nc(c2CCCCc2n1)C)C(F)(F)F

InChI:

InChI=1/C18H17ClF3N3OS/c1-10-12-4-2-3-5-14(12)25-17(23-10)27-9-16(26)24-15-8-11(18(20,21)22)6-7-13(15)19/h6-8H,2-5,9H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3939 kcal/mol

Physical Properties
Molecular Weight: 415.867 g/mol	logS: -7.10035	SlogP: 5.37826	Reactive groups: 0

Topological Properties
Globularity: 0.0166743	Sterimol/B1: 2.56853	Sterimol/B2: 2.81815	Sterimol/B3: 3.56116
Sterimol/B4: 7.05223	Sterimol/L: 18.9813

Surface and Volume Properties
Accessible surface: 640.545	Positive charged surface: 316.759	Negative charged surface: 323.786	Volume: 343.125
Hydrophobic surface: 442.573	Hydrophilic surface: 197.972

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.