MMsINC Database Search


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MMsINC code: MMs01622075

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

s1cc(nc1-c1cc(OC)c(OC)cc1)CC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C21H22N2O4S/c1-4-27-17-8-6-15(7-9-17)22-20(24)12-16-13-28-21(23-16)14-5-10-18(25-2)19(11-14)26-3/h5-11,13H,4,12H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.834 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -5.6029	SlogP: 4.40717	Reactive groups: 0

Topological Properties
Globularity: 0.038208	Sterimol/B1: 3.05806	Sterimol/B2: 3.7932	Sterimol/B3: 4.54295
Sterimol/B4: 8.98709	Sterimol/L: 20.5463

Surface and Volume Properties
Accessible surface: 707.028	Positive charged surface: 482.993	Negative charged surface: 224.035	Volume: 373.75
Hydrophobic surface: 608.244	Hydrophilic surface: 98.784

Pharmacophoric Properties
Hydrogen bond donors: 1	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.