MMsINC Database Search


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MMsINC code: MMs01328760

Type: Neutral
Formula: C₂₁H₁₆N₂O₄S

SMILES:

s1c2c(nc1-c1ccccc1C(OCC(=O)NCc1occc1)=O)cccc2

InChI:

InChI=1/C21H16N2O4S/c24-19(22-12-14-6-5-11-26-14)13-27-21(25)16-8-2-1-7-15(16)20-23-17-9-3-4-10-18(17)28-20/h1-11H,12-13H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2903 kcal/mol

Physical Properties
Molecular Weight: 392.435 g/mol	logS: -6.82942	SlogP: 4.2959	Reactive groups: 0

Topological Properties
Globularity: 0.033955	Sterimol/B1: 2.94602	Sterimol/B2: 3.34804	Sterimol/B3: 3.73919
Sterimol/B4: 10.8469	Sterimol/L: 16.9185

Surface and Volume Properties
Accessible surface: 673.031	Positive charged surface: 361.741	Negative charged surface: 311.29	Volume: 355.375
Hydrophobic surface: 566.715	Hydrophilic surface: 106.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.