MMsINC Database Search


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MMsINC code: MMs01241716

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)Cc1ccccc1)c1ccc(NC(OC)=O)cc1

InChI:

InChI=1/C20H24N2O4S/c1-26-20(23)21-18-7-9-19(10-8-18)27(24,25)22-13-11-17(12-14-22)15-16-5-3-2-4-6-16/h2-10,17H,11-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9875 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.34888	SlogP: 3.50827	Reactive groups: 0

Topological Properties
Globularity: 0.0660372	Sterimol/B1: 2.98489	Sterimol/B2: 4.0837	Sterimol/B3: 4.95736
Sterimol/B4: 6.03166	Sterimol/L: 20.3597

Surface and Volume Properties
Accessible surface: 648.898	Positive charged surface: 422.311	Negative charged surface: 226.587	Volume: 361
Hydrophobic surface: 529.703	Hydrophilic surface: 119.195

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.