MMsINC Database Search


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

MMsINC code: MMs00514071

Type: Neutral
Formula: C₁₈H₂₀N₄S₂

SMILES:

S1c2c(nc(nc2N2CCCCCC2)C)N(c2ccccc2)C1=S

InChI:

InChI=1/C18H20N4S2/c1-13-19-16(21-11-7-2-3-8-12-21)15-17(20-13)22(18(23)24-15)14-9-5-4-6-10-14/h4-6,9-10H,2-3,7-8,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.566 kcal/mol

Physical Properties
Molecular Weight: 356.518 g/mol	logS: -5.80823	SlogP: 4.69412	Reactive groups: 0

Topological Properties
Globularity: 0.0638971	Sterimol/B1: 1.97889	Sterimol/B2: 3.33394	Sterimol/B3: 3.97455
Sterimol/B4: 9.66727	Sterimol/L: 16.7271

Surface and Volume Properties
Accessible surface: 593.155	Positive charged surface: 368.811	Negative charged surface: 224.344	Volume: 334.25
Hydrophobic surface: 463.464	Hydrophilic surface: 129.691

Pharmacophoric Properties
Hydrogen bond donors: 0	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.