MMsINC Database Search


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MMsINC code: MMs02803599

Type: Neutral
Formula: C₁₆H₁₁NO₅S

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(OC)=O)\C(=O)NC1=O

InChI:

InChI=1/C16H11NO5S/c1-21-15(19)10-4-2-9(3-5-10)12-7-6-11(22-12)8-13-14(18)17-16(20)23-13/h2-8H,1H3,(H,17,18,20)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0838 kcal/mol

Physical Properties
Molecular Weight: 329.332 g/mol	logS: -5.61914	SlogP: 3.0571	Reactive groups: 0

Topological Properties
Globularity: 0.00243024	Sterimol/B1: 2.37437	Sterimol/B2: 2.37562	Sterimol/B3: 4.95733
Sterimol/B4: 5.95008	Sterimol/L: 17.9169

Surface and Volume Properties
Accessible surface: 548.767	Positive charged surface: 304.942	Negative charged surface: 243.825	Volume: 281.75
Hydrophobic surface: 344.459	Hydrophilic surface: 204.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.