MMsINC Database Search


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

MMsINC code: MMs03577759

Type: Neutral
Formula: C₂₀H₂₃ClFN₃S

SMILES:

Clc1ccccc1CN(C(=S)Nc1ccccc1F)C1CCN(CC1)C

InChI:

InChI=1/C20H23ClFN3S/c1-24-12-10-16(11-13-24)25(14-15-6-2-3-7-17(15)21)20(26)23-19-9-5-4-8-18(19)22/h2-9,16H,10-14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.344 kcal/mol

Physical Properties
Molecular Weight: 391.942 g/mol	logS: -6.02322	SlogP: 5.0387	Reactive groups: 0

Topological Properties
Globularity: 0.152577	Sterimol/B1: 3.21175	Sterimol/B2: 3.31178	Sterimol/B3: 4.5933
Sterimol/B4: 8.92546	Sterimol/L: 14.6758

Surface and Volume Properties
Accessible surface: 599.674	Positive charged surface: 365.224	Negative charged surface: 234.45	Volume: 359.625
Hydrophobic surface: 560.734	Hydrophilic surface: 38.94

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03577760
PUBCHEM-ZINC06169402