MMsINC Database Search


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MMsINC code: MMs01140134

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S₂

SMILES:

S1CCN(C(=O)C(C)C)C12CCN(CC2)C(=O)Cc1sccc1

InChI:

InChI=1/C17H24N2O2S2/c1-13(2)16(21)19-9-11-23-17(19)5-7-18(8-6-17)15(20)12-14-4-3-10-22-14/h3-4,10,13H,5-9,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.888 kcal/mol

Physical Properties
Molecular Weight: 352.523 g/mol	logS: -3.5197	SlogP: 2.84067	Reactive groups: 0

Topological Properties
Globularity: 0.100613	Sterimol/B1: 2.2807	Sterimol/B2: 3.38883	Sterimol/B3: 5.09607
Sterimol/B4: 7.40535	Sterimol/L: 16.0045

Surface and Volume Properties
Accessible surface: 568.878	Positive charged surface: 361.84	Negative charged surface: 207.038	Volume: 329.5
Hydrophobic surface: 468.844	Hydrophilic surface: 100.034

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