MMsINC Database Search


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MMsINC code: MMs01368714

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

s1c2c(nc1CCCC(OCC(=O)Nc1cc(ccc1OC)C)=O)cccc2

InChI:

InChI=1/C21H22N2O4S/c1-14-10-11-17(26-2)16(12-14)22-19(24)13-27-21(25)9-5-8-20-23-15-6-3-4-7-18(15)28-20/h3-4,6-7,10-12H,5,8-9,13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0601 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -4.94943	SlogP: 4.11789	Reactive groups: 1

Topological Properties
Globularity: 0.019823	Sterimol/B1: 1.969	Sterimol/B2: 3.68209	Sterimol/B3: 4.22545
Sterimol/B4: 8.92853	Sterimol/L: 22.6339

Surface and Volume Properties
Accessible surface: 714.521	Positive charged surface: 467.496	Negative charged surface: 247.025	Volume: 375.5
Hydrophobic surface: 608.538	Hydrophilic surface: 105.983

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.