MMsINC Database Search


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MMsINC code: MMs00960781

Type: Ionized
Formula: C₂₀H₁₉N₂O₆S-

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)C)c1cc2CCN(c2cc1)C(=O)CCC(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.229 kcal/mol

Physical Properties
Molecular Weight: 415.446 g/mol	logS: -3.65909	SlogP: 1.10917	Reactive groups: 0

Topological Properties
Globularity: 0.134816	Sterimol/B1: 2.16518	Sterimol/B2: 3.51478	Sterimol/B3: 5.32407
Sterimol/B4: 10.2726	Sterimol/L: 16.7823

Surface and Volume Properties
Accessible surface: 643.346	Positive charged surface: 348.283	Negative charged surface: 295.062	Volume: 364.75
Hydrophobic surface: 393.377	Hydrophilic surface: 249.969

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs00960780
CHEMDIV-ZINC04884204