MMsINC Database Search


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

MMsINC code: MMs00665390

Type: Neutral
Formula: C₁₉H₂₀ClN₃OS

SMILES:

Clc1ccccc1C(=O)NC(=S)Nc1ccccc1N1CCCCC1

InChI:

InChI=1/C19H20ClN3OS/c20-15-9-3-2-8-14(15)18(24)22-19(25)21-16-10-4-5-11-17(16)23-12-6-1-7-13-23/h2-5,8-11H,1,6-7,12-13H2,(H2,21,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.969 kcal/mol

Physical Properties
Molecular Weight: 373.908 g/mol	logS: -6.23421	SlogP: 4.4571	Reactive groups: 0

Topological Properties
Globularity: 0.0646649	Sterimol/B1: 2.70192	Sterimol/B2: 3.84842	Sterimol/B3: 4.71747
Sterimol/B4: 8.05772	Sterimol/L: 15.3794

Surface and Volume Properties
Accessible surface: 613.864	Positive charged surface: 354.347	Negative charged surface: 259.517	Volume: 343.125
Hydrophobic surface: 518.345	Hydrophilic surface: 95.519

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.