MMsINC Database Search


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MMsINC code: MMs03655213

Type: Ionized
Formula: C₁₆H₁₀NO₅S-

SMILES:

S1\C(=C\c2oc(cc2)-c2cccc(C(=O)[O-])c2C)\C(=O)NC1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2718 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -5.94118	SlogP: 1.94242	Reactive groups: 0

Topological Properties
Globularity: 0.153031	Sterimol/B1: 2.24454	Sterimol/B2: 4.11032	Sterimol/B3: 5.8713
Sterimol/B4: 5.96944	Sterimol/L: 14.854

Surface and Volume Properties
Accessible surface: 528.203	Positive charged surface: 236.351	Negative charged surface: 291.852	Volume: 277
Hydrophobic surface: 280.841	Hydrophilic surface: 247.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs03655212
PUBCHEM-ZINC06279972