MMsINC Database Search


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MMsINC code: MMs00526502

Type: Ionized
Formula: C₁₈H₁₆NO₆S-

SMILES:

S(=O)(=O)(N1CC(CC1=O)c1ccccc1)c1cc(ccc1OC)C(=O)[O-]

InChI:

InChI=1/C18H17NO6S/c1-25-15-8-7-13(18(21)22)9-16(15)26(23,24)19-11-14(10-17(19)20)12-5-3-2-4-6-12/h2-9,14H,10-11H2,1H3,(H,21,22)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.917 kcal/mol

Physical Properties
Molecular Weight: 374.393 g/mol	logS: -3.71899	SlogP: 0.7635	Reactive groups: 0

Topological Properties
Globularity: 0.104783	Sterimol/B1: 1.969	Sterimol/B2: 3.7596	Sterimol/B3: 4.77842
Sterimol/B4: 7.70722	Sterimol/L: 16.8622

Surface and Volume Properties
Accessible surface: 578.171	Positive charged surface: 301.276	Negative charged surface: 276.895	Volume: 325.125
Hydrophobic surface: 396.087	Hydrophilic surface: 182.084

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00526501
CHEMBLOCK-ZINC01440683