MMsINC Database Search


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MMsINC code: MMs02167705

Type: Ionized
Formula: C₁₈H₁₈NO₅S-

SMILES:

s1c(NC(=O)CCC(=O)[O-])c(cc1CC)C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C18H19NO5S/c1-3-13-10-14(17(23)11-4-6-12(24-2)7-5-11)18(25-13)19-15(20)8-9-16(21)22/h4-7,10H,3,8-9H2,1-2H3,(H,19,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9351 kcal/mol

Physical Properties
Molecular Weight: 360.41 g/mol	logS: -4.21046	SlogP: 2.01867	Reactive groups: 0

Topological Properties
Globularity: 0.0485793	Sterimol/B1: 2.51641	Sterimol/B2: 2.75317	Sterimol/B3: 4.05974
Sterimol/B4: 9.99317	Sterimol/L: 19.1427

Surface and Volume Properties
Accessible surface: 631.963	Positive charged surface: 385.05	Negative charged surface: 246.913	Volume: 327.625
Hydrophobic surface: 440.115	Hydrophilic surface: 191.848

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02167704
MAYBRIDGE-ZINC04334500