MMsINC Database Search


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MMsINC code: MMs02450079

Type: Neutral
Formula: C₁₈H₂₄N₄S₂+2

SMILES:

S(SCC(=[NH2+])NCc1ccccc1)CC(=[NH2+])NCc1ccccc1

InChI:

InChI=1/C18H22N4S2/c19-17(21-11-15-7-3-1-4-8-15)13-23-24-14-18(20)22-12-16-9-5-2-6-10-16/h1-10H,11-14H2,(H2,19,21)(H2,20,22)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8968 kcal/mol

Physical Properties
Molecular Weight: 360.55 g/mol	logS: -5.9199	SlogP: 0.7954	Reactive groups: 1

Topological Properties
Globularity: 0.142123	Sterimol/B1: 2.40418	Sterimol/B2: 3.87334	Sterimol/B3: 6.49578
Sterimol/B4: 6.97707	Sterimol/L: 16.3855

Surface and Volume Properties
Accessible surface: 677.949	Positive charged surface: 443.45	Negative charged surface: 234.499	Volume: 364
Hydrophobic surface: 493.281	Hydrophilic surface: 184.668

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

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Ions/Tautomers related molecules

MMs02450080
NCID-ZINC05217792