MMsINC Database Search


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

MMsINC code: MMs01868395

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃S

SMILES:

Clc1cccc(Cl)c1CSc1nnc(n1CC)-c1ccc(cc1)C

InChI:

InChI=1/C18H17Cl2N3S/c1-3-23-17(13-9-7-12(2)8-10-13)21-22-18(23)24-11-14-15(19)5-4-6-16(14)20/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2634 kcal/mol

Physical Properties
Molecular Weight: 378.327 g/mol	logS: -8.2238	SlogP: 6.40532	Reactive groups: 0

Topological Properties
Globularity: 0.0391076	Sterimol/B1: 2.43155	Sterimol/B2: 4.35619	Sterimol/B3: 4.49732
Sterimol/B4: 6.75284	Sterimol/L: 19.0915

Surface and Volume Properties
Accessible surface: 604.196	Positive charged surface: 291.359	Negative charged surface: 312.837	Volume: 339.375
Hydrophobic surface: 525.336	Hydrophilic surface: 78.86

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.