MMsINC Database Search


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MMsINC code: MMs00610605

Type: Ionized
Formula: C₁₇H₁₆NO₅S-

SMILES:

S(CC(=O)Nc1cc(OC)c(OC)cc1C(=O)[O-])c1ccccc1

InChI:

InChI=1/C17H17NO5S/c1-22-14-8-12(17(20)21)13(9-15(14)23-2)18-16(19)10-24-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7935 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -4.73332	SlogP: 1.7981	Reactive groups: 0

Topological Properties
Globularity: 0.0134182	Sterimol/B1: 2.92473	Sterimol/B2: 3.06929	Sterimol/B3: 3.76594
Sterimol/B4: 7.19736	Sterimol/L: 18.3888

Surface and Volume Properties
Accessible surface: 599.6	Positive charged surface: 367.407	Negative charged surface: 232.193	Volume: 314.375
Hydrophobic surface: 445.717	Hydrophilic surface: 153.883

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:

MMs00610604
CHEMBRIDGE-ZINC00367877