MMsINC Database Search


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MMsINC code: MMs00217260

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N(CC1=Cc2c(NC1=O)cc(cc2)C)CCO)c1ccc(OC)cc1

InChI:

InChI=1/C20H22N2O5S/c1-14-3-4-15-12-16(20(24)21-19(15)11-14)13-22(9-10-23)28(25,26)18-7-5-17(27-2)6-8-18/h3-8,11-12,23H,9-10,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1481 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.25444	SlogP: 2.02232	Reactive groups: 0

Topological Properties
Globularity: 0.131362	Sterimol/B1: 2.75169	Sterimol/B2: 3.27651	Sterimol/B3: 4.74875
Sterimol/B4: 7.63476	Sterimol/L: 15.5277

Surface and Volume Properties
Accessible surface: 591.654	Positive charged surface: 391.051	Negative charged surface: 200.604	Volume: 363.375
Hydrophobic surface: 431.155	Hydrophilic surface: 160.499

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.