MMsINC Database Search


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MMsINC code: MMs00976385

Type: Neutral
Formula: C₂₀H₂₀N₂O₆S

SMILES:

S(=O)(=O)(CCC(=O)Nc1cc(ccc1)C(O)=O)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C20H20N2O6S/c1-13(23)22-9-7-14-12-17(5-6-18(14)22)29(27,28)10-8-19(24)21-16-4-2-3-15(11-16)20(25)26/h2-6,11-12H,7-10H2,1H3,(H,21,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4817 kcal/mol

Physical Properties
Molecular Weight: 416.454 g/mol	logS: -3.66065	SlogP: 2.09627	Reactive groups: 0

Topological Properties
Globularity: 0.0514846	Sterimol/B1: 3.90353	Sterimol/B2: 4.05263	Sterimol/B3: 4.37476
Sterimol/B4: 7.50065	Sterimol/L: 19.9426

Surface and Volume Properties
Accessible surface: 681.463	Positive charged surface: 395.711	Negative charged surface: 285.753	Volume: 364.375
Hydrophobic surface: 447.762	Hydrophilic surface: 233.701

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs00976386
CHEMDIV-ZINC04971653