MMsINC Database Search


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MMsINC code: MMs02358605

Type: Neutral
Formula: C₁₈H₂₄N₂S₂

SMILES:

S(CCCCCCSc1ccc(N)cc1)c1ccc(N)cc1

InChI:

InChI=1/C18H24N2S2/c19-15-5-9-17(10-6-15)21-13-3-1-2-4-14-22-18-11-7-16(20)8-12-18/h5-12H,1-4,13-14,19-20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4216 kcal/mol

Physical Properties
Molecular Weight: 332.536 g/mol	logS: -5.47086	SlogP: 5.2958	Reactive groups: 0

Topological Properties
Globularity: 0.00545303	Sterimol/B1: 2.37438	Sterimol/B2: 2.37618	Sterimol/B3: 3.20308
Sterimol/B4: 5.21262	Sterimol/L: 23.3996

Surface and Volume Properties
Accessible surface: 645.545	Positive charged surface: 410.725	Negative charged surface: 234.821	Volume: 338.625
Hydrophobic surface: 453.433	Hydrophilic surface: 192.112

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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

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Ions/Tautomers related molecules: no related molecules available.