MMsINC Database Search


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MMsINC code: MMs00639453

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)NC1CCCCC1C

InChI:

InChI=1/C18H24N2O2S2/c1-3-22-13-8-9-15-16(10-13)24-18(20-15)23-11-17(21)19-14-7-5-4-6-12(14)2/h8-10,12,14H,3-7,11H2,1-2H3,(H,19,21)/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1316 kcal/mol

Physical Properties
Molecular Weight: 364.534 g/mol	logS: -5.9162	SlogP: 4.482	Reactive groups: 0

Topological Properties
Globularity: 0.0271681	Sterimol/B1: 3.10343	Sterimol/B2: 3.65951	Sterimol/B3: 4.1991
Sterimol/B4: 5.73308	Sterimol/L: 21.4906

Surface and Volume Properties
Accessible surface: 659.965	Positive charged surface: 424.451	Negative charged surface: 235.514	Volume: 347.875
Hydrophobic surface: 512.448	Hydrophilic surface: 147.517

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.