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MMsINC code: MMs02278917

Type: Neutral
Formula: C₁₈H₂₆N₂S₂+2

SMILES:

S(SCC([NH3+])Cc1ccccc1)CC([NH3+])Cc1ccccc1

InChI:

InChI=1/C18H24N2S2/c19-17(11-15-7-3-1-4-8-15)13-21-22-14-18(20)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14,19-20H2/p+2/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7368 kcal/mol

Physical Properties
Molecular Weight: 334.552 g/mol	logS: -4.6789	SlogP: 2.07414	Reactive groups: 1

Topological Properties
Globularity: 0.0377982	Sterimol/B1: 3.22837	Sterimol/B2: 3.27339	Sterimol/B3: 3.6175
Sterimol/B4: 5.28914	Sterimol/L: 20.3337

Surface and Volume Properties
Accessible surface: 632.39	Positive charged surface: 406.051	Negative charged surface: 226.338	Volume: 347.75
Hydrophobic surface: 494.031	Hydrophilic surface: 138.359

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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

MMs02278918
NCID-ZINC01635081