MMsINC Database Search


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MMsINC code: MMs00535147

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S₂

SMILES:

S(CC(=O)CSCC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1

InChI:

InChI=1/C19H20N2O3S2/c22-17(11-25-13-18(23)20-15-7-3-1-4-8-15)12-26-14-19(24)21-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.737 kcal/mol

Physical Properties
Molecular Weight: 388.512 g/mol	logS: -5.89851	SlogP: 3.2993	Reactive groups: 1

Topological Properties
Globularity: 0.0102967	Sterimol/B1: 2.75706	Sterimol/B2: 2.78726	Sterimol/B3: 3.09706
Sterimol/B4: 4.7861	Sterimol/L: 24.8866

Surface and Volume Properties
Accessible surface: 708.005	Positive charged surface: 418.271	Negative charged surface: 289.734	Volume: 359.625
Hydrophobic surface: 527.641	Hydrophilic surface: 180.364

Pharmacophoric Properties
Hydrogen bond donors: 2	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.