MMsINC Database Search


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

MMsINC code: MMs03667981

Type: Neutral
Formula: C₁₈H₂₀Cl₂N₄S

SMILES:

Clc1cc(Cl)ccc1CNC(=S)N1CCN(CC1)c1nc(ccc1)C

InChI:

InChI=1/C18H20Cl2N4S/c1-13-3-2-4-17(22-13)23-7-9-24(10-8-23)18(25)21-12-14-5-6-15(19)11-16(14)20/h2-6,11H,7-10,12H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.949 kcal/mol

Physical Properties
Molecular Weight: 395.358 g/mol	logS: -5.4255	SlogP: 4.15992	Reactive groups: 0

Topological Properties
Globularity: 0.0733358	Sterimol/B1: 2.6584	Sterimol/B2: 5.40533	Sterimol/B3: 5.56382
Sterimol/B4: 5.69062	Sterimol/L: 18.4182

Surface and Volume Properties
Accessible surface: 640.599	Positive charged surface: 338.947	Negative charged surface: 301.652	Volume: 357.75
Hydrophobic surface: 555.445	Hydrophilic surface: 85.154

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.