MMsINC Database Search


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MMsINC code: MMs01521419

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S₂

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CSCc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22N2O3S2/c22-19(16-25-15-17-7-3-1-4-8-17)20-11-13-21(14-12-20)26(23,24)18-9-5-2-6-10-18/h1-10H,11-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8884 kcal/mol

Physical Properties
Molecular Weight: 390.528 g/mol	logS: -4.27364	SlogP: 2.7193	Reactive groups: 0

Topological Properties
Globularity: 0.0531913	Sterimol/B1: 3.0762	Sterimol/B2: 3.7687	Sterimol/B3: 4.6143
Sterimol/B4: 5.64658	Sterimol/L: 20.0361

Surface and Volume Properties
Accessible surface: 660.362	Positive charged surface: 385.553	Negative charged surface: 274.809	Volume: 361.75
Hydrophobic surface: 542.711	Hydrophilic surface: 117.651

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.