MMsINC Database Search


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MMsINC code: MMs01674347

Type: Neutral
Formula: C₂₁H₂₀N₂O₄S

SMILES:

s1c(ncc1COC(=O)CNC(=O)c1ccccc1OCC)-c1ccccc1

InChI:

InChI=1/C21H20N2O4S/c1-2-26-18-11-7-6-10-17(18)20(25)22-13-19(24)27-14-16-12-23-21(28-16)15-8-4-3-5-9-15/h3-12H,2,13-14H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0013 kcal/mol

Physical Properties
Molecular Weight: 396.467 g/mol	logS: -5.79288	SlogP: 3.9484	Reactive groups: 1

Topological Properties
Globularity: 0.0246428	Sterimol/B1: 2.03486	Sterimol/B2: 3.6633	Sterimol/B3: 4.45127
Sterimol/B4: 8.85456	Sterimol/L: 21.8945

Surface and Volume Properties
Accessible surface: 709.32	Positive charged surface: 436.424	Negative charged surface: 272.896	Volume: 372.125
Hydrophobic surface: 576.259	Hydrophilic surface: 133.061

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.