MMsINC Database Search


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MMsINC code: MMs00143091

Type: Ionized
Formula: C₁₈H₁₄NO₅S-

SMILES:

S(C1CC(=O)N(C1=O)c1ccccc1OC)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C18H15NO5S/c1-24-13-8-4-3-7-12(13)19-16(20)10-15(17(19)21)25-14-9-5-2-6-11(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0557 kcal/mol

Physical Properties
Molecular Weight: 356.378 g/mol	logS: -4.99502	SlogP: 1.4829	Reactive groups: 0

Topological Properties
Globularity: 0.0277255	Sterimol/B1: 2.20593	Sterimol/B2: 3.15317	Sterimol/B3: 3.36617
Sterimol/B4: 7.86089	Sterimol/L: 15.4356

Surface and Volume Properties
Accessible surface: 540.677	Positive charged surface: 281.11	Negative charged surface: 259.567	Volume: 314.75
Hydrophobic surface: 383.476	Hydrophilic surface: 157.201

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:

MMs00143090
ASINEX-ZINC00628996