MMsINC Database Search


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

MMsINC code: MMs00683152

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂OS

SMILES:

Clc1c2c(sc1C(=O)N1CCN(CC1)c1ccccc1)cc(Cl)cc2

InChI:

InChI=1/C19H16Cl2N2OS/c20-13-6-7-15-16(12-13)25-18(17(15)21)19(24)23-10-8-22(9-11-23)14-4-2-1-3-5-14/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.537 kcal/mol

Physical Properties
Molecular Weight: 391.322 g/mol	logS: -6.41754	SlogP: 5.1705	Reactive groups: 0

Topological Properties
Globularity: 0.062523	Sterimol/B1: 3.11782	Sterimol/B2: 3.93068	Sterimol/B3: 4.34477
Sterimol/B4: 6.55315	Sterimol/L: 18.1661

Surface and Volume Properties
Accessible surface: 598.739	Positive charged surface: 285.879	Negative charged surface: 308.021	Volume: 338.5
Hydrophobic surface: 561.576	Hydrophilic surface: 37.163

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.