MMsINC Database Search


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MMsINC code: MMs00947570

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)NCC(=O)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C18H22N2O3S2/c21-17(14-19-25(22,23)18-7-4-12-24-18)20-10-8-16(9-11-20)13-15-5-2-1-3-6-15/h1-7,12,16,19H,8-11,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1486 kcal/mol

Physical Properties
Molecular Weight: 378.517 g/mol	logS: -4.02598	SlogP: 2.50767	Reactive groups: 0

Topological Properties
Globularity: 0.0652258	Sterimol/B1: 2.7323	Sterimol/B2: 3.475	Sterimol/B3: 4.44589
Sterimol/B4: 7.89032	Sterimol/L: 16.9075

Surface and Volume Properties
Accessible surface: 626.951	Positive charged surface: 345.379	Negative charged surface: 281.572	Volume: 346.125
Hydrophobic surface: 506.131	Hydrophilic surface: 120.82

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.