MMsINC Database Search


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MMsINC code: MMs02114629

Type: Neutral
Formula: C₂₀H₂₄N₂O₂S₂

SMILES:

S(SCCC(=O)NCc1ccccc1)CCC(=O)NCc1ccccc1

InChI:

InChI=1/C20H24N2O2S2/c23-19(21-15-17-7-3-1-4-8-17)11-13-25-26-14-12-20(24)22-16-18-9-5-2-6-10-18/h1-10H,11-16H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4058 kcal/mol

Physical Properties
Molecular Weight: 388.556 g/mol	logS: -5.331	SlogP: 4.3136	Reactive groups: 1

Topological Properties
Globularity: 0.021224	Sterimol/B1: 3.33544	Sterimol/B2: 3.6624	Sterimol/B3: 3.69096
Sterimol/B4: 4.9555	Sterimol/L: 24.4517

Surface and Volume Properties
Accessible surface: 730.165	Positive charged surface: 431.996	Negative charged surface: 298.169	Volume: 377.5
Hydrophobic surface: 558.708	Hydrophilic surface: 171.457

Pharmacophoric Properties
Hydrogen bond donors: 2	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.