MMsINC Database Search


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MMsINC code: MMs01238809

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S₂

SMILES:

S(CC(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccccc1

InChI:

InChI=1/C19H22N2O3S2/c22-19(15-25-17-7-3-1-4-8-17)20-16-9-11-18(12-10-16)26(23,24)21-13-5-2-6-14-21/h1,3-4,7-12H,2,5-6,13-15H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9443 kcal/mol

Physical Properties
Molecular Weight: 390.528 g/mol	logS: -5.07042	SlogP: 3.592	Reactive groups: 0

Topological Properties
Globularity: 0.0289048	Sterimol/B1: 3.1274	Sterimol/B2: 3.89164	Sterimol/B3: 4.12627
Sterimol/B4: 4.90469	Sterimol/L: 21.5291

Surface and Volume Properties
Accessible surface: 652.121	Positive charged surface: 386.941	Negative charged surface: 265.18	Volume: 357.375
Hydrophobic surface: 521.927	Hydrophilic surface: 130.194

Pharmacophoric Properties
Hydrogen bond donors: 1	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.