MMsINC Database Search


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MMsINC code: MMs01990712

Type: Ionized
Formula: C₂₀H₂₁N₂O₇S-

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1C(=O)[O-])c1cc(OC)ccc1OC

InChI:

InChI=1/C20H22N2O7S/c1-28-14-7-8-17(29-2)18(13-14)30(26,27)22-11-9-21(10-12-22)19(23)15-5-3-4-6-16(15)20(24)25/h3-8,13H,9-12H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.985 kcal/mol

Physical Properties
Molecular Weight: 433.461 g/mol	logS: -3.61237	SlogP: 0.214	Reactive groups: 0

Topological Properties
Globularity: 0.165279	Sterimol/B1: 2.42232	Sterimol/B2: 4.83851	Sterimol/B3: 5.29362
Sterimol/B4: 9.10022	Sterimol/L: 15.3688

Surface and Volume Properties
Accessible surface: 649.578	Positive charged surface: 406.114	Negative charged surface: 243.464	Volume: 380.25
Hydrophobic surface: 481.74	Hydrophilic surface: 167.838

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01990711
IFLAB-ZINC02457611