MMsINC Database Search


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MMsINC code: MMs00345591

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

s1cccc1C(=O)NCC(=O)NCC(OCc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C20H18N2O4S/c23-18(11-22-20(25)17-9-4-10-27-17)21-12-19(24)26-13-15-7-3-6-14-5-1-2-8-16(14)15/h1-10H,11-13H2,(H,21,23)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4761 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -5.5642	SlogP: 2.7571	Reactive groups: 1

Topological Properties
Globularity: 0.0028005	Sterimol/B1: 2.37424	Sterimol/B2: 2.37605	Sterimol/B3: 3.39842
Sterimol/B4: 6.36288	Sterimol/L: 23.2471

Surface and Volume Properties
Accessible surface: 668.058	Positive charged surface: 346.284	Negative charged surface: 310.702	Volume: 351.75
Hydrophobic surface: 525.557	Hydrophilic surface: 142.501

Pharmacophoric Properties
Hydrogen bond donors: 2	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.