MMsINC Database Search


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MMsINC code: MMs01332828

Type: Neutral
Formula: C₂₀H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)C=2Oc3c(cccc3)C(=O)C=2)cc1

InChI:

InChI=1/C20H18N2O5S/c23-17-13-19(27-18-6-2-1-5-16(17)18)20(24)21-14-7-9-15(10-8-14)28(25,26)22-11-3-4-12-22/h1-2,5-10,13H,3-4,11-12H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8881 kcal/mol

Physical Properties
Molecular Weight: 398.439 g/mol	logS: -5.24296	SlogP: 2.5688	Reactive groups: 1

Topological Properties
Globularity: 0.0396244	Sterimol/B1: 3.53405	Sterimol/B2: 3.54988	Sterimol/B3: 4.88692
Sterimol/B4: 5.7013	Sterimol/L: 19.9475

Surface and Volume Properties
Accessible surface: 640.364	Positive charged surface: 372.284	Negative charged surface: 268.08	Volume: 349.125
Hydrophobic surface: 496.698	Hydrophilic surface: 143.666

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.