MMsINC Database Search


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MMsINC code: MMs00444511

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCCCCC2)cc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H24N2O3S2/c22-19(20-11-10-16-8-4-3-5-9-16)18-14-17(15-25-18)26(23,24)21-12-6-1-2-7-13-21/h3-5,8-9,14-15H,1-2,6-7,10-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3682 kcal/mol

Physical Properties
Molecular Weight: 392.544 g/mol	logS: -4.03653	SlogP: 3.28527	Reactive groups: 0

Topological Properties
Globularity: 0.0386651	Sterimol/B1: 3.30603	Sterimol/B2: 3.55731	Sterimol/B3: 4.18573
Sterimol/B4: 5.89038	Sterimol/L: 20.62

Surface and Volume Properties
Accessible surface: 650.792	Positive charged surface: 373.691	Negative charged surface: 277.101	Volume: 361.125
Hydrophobic surface: 555.154	Hydrophilic surface: 95.638

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.