MMsINC Database Search


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MMsINC code: MMs01268263

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S

SMILES:

s1c(ccc1C)C(=O)NCC(OCC(=O)Nc1c2c(ccc1)cccc2)=O

InChI:

InChI=1/C20H18N2O4S/c1-13-9-10-17(27-13)20(25)21-11-19(24)26-12-18(23)22-16-8-4-6-14-5-2-3-7-15(14)16/h2-10H,11-12H2,1H3,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3969 kcal/mol

Physical Properties
Molecular Weight: 382.44 g/mol	logS: -5.93355	SlogP: 3.12142	Reactive groups: 1

Topological Properties
Globularity: 0.00969874	Sterimol/B1: 2.57257	Sterimol/B2: 3.09106	Sterimol/B3: 3.22049
Sterimol/B4: 6.88187	Sterimol/L: 22.0685

Surface and Volume Properties
Accessible surface: 664.789	Positive charged surface: 358.345	Negative charged surface: 294.797	Volume: 347.75
Hydrophobic surface: 533.322	Hydrophilic surface: 131.467

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.