MMsINC Database Search


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MMsINC code: MMs01328847

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S₂

SMILES:

s1c2cc(OCC)ccc2nc1SCC(=O)N(C)C1CCCCC1

InChI:

InChI=1/C18H24N2O2S2/c1-3-22-14-9-10-15-16(11-14)24-18(19-15)23-12-17(21)20(2)13-7-5-4-6-8-13/h9-11,13H,3-8,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5129 kcal/mol

Physical Properties
Molecular Weight: 364.534 g/mol	logS: -5.60844	SlogP: 4.5782	Reactive groups: 0

Topological Properties
Globularity: 0.0232885	Sterimol/B1: 2.56723	Sterimol/B2: 3.62448	Sterimol/B3: 3.62486
Sterimol/B4: 6.1256	Sterimol/L: 21.5185

Surface and Volume Properties
Accessible surface: 651.893	Positive charged surface: 429.269	Negative charged surface: 222.624	Volume: 346.75
Hydrophobic surface: 531.107	Hydrophilic surface: 120.786

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

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Ions/Tautomers related molecules: no related molecules available.