MMsINC Database Search


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MMsINC code: MMs00985080

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S

SMILES:

S(=O)(Cc1nc(oc1C)-c1ccc(OC)cc1)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C22H24N2O4S/c1-16-20(24-22(28-16)18-8-10-19(27-2)11-9-18)14-29(26)15-21(25)23-13-12-17-6-4-3-5-7-17/h3-11H,12-15H2,1-2H3,(H,23,25)/t29-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2814 kcal/mol

Physical Properties
Molecular Weight: 412.51 g/mol	logS: -5.63791	SlogP: 3.53259	Reactive groups: 0

Topological Properties
Globularity: 0.0272125	Sterimol/B1: 2.26434	Sterimol/B2: 2.91442	Sterimol/B3: 4.30354
Sterimol/B4: 9.33787	Sterimol/L: 23.5114

Surface and Volume Properties
Accessible surface: 747.833	Positive charged surface: 488.085	Negative charged surface: 259.748	Volume: 392.375
Hydrophobic surface: 633.412	Hydrophilic surface: 114.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.