MMsINC Database Search


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

MMsINC code: MMs00664061

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₃S

SMILES:

Clc1cc(NC(=S)N2CCN(CC2)C(=O)c2occc2)c(OC)cc1

InChI:

InChI=1/C17H18ClN3O3S/c1-23-14-5-4-12(18)11-13(14)19-17(25)21-8-6-20(7-9-21)16(22)15-3-2-10-24-15/h2-5,10-11H,6-9H2,1H3,(H,19,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.031 kcal/mol

Physical Properties
Molecular Weight: 379.868 g/mol	logS: -5.29534	SlogP: 3.0964	Reactive groups: 0

Topological Properties
Globularity: 0.0375189	Sterimol/B1: 2.36699	Sterimol/B2: 2.50012	Sterimol/B3: 4.49871
Sterimol/B4: 8.42238	Sterimol/L: 17.9283

Surface and Volume Properties
Accessible surface: 613.322	Positive charged surface: 359.029	Negative charged surface: 254.293	Volume: 332.25
Hydrophobic surface: 517.045	Hydrophilic surface: 96.277

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.