MMsINC Database Search


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MMsINC code: MMs01640510

Type: Neutral
Formula: C₁₄H₁₂N₂O₄S

SMILES:

s1cc(cc1)\C=C\c1ncc([N+](=O)[O-])cc1C(OCC)=O

InChI:

InChI=1/C14H12N2O4S/c1-2-20-14(17)12-7-11(16(18)19)8-15-13(12)4-3-10-5-6-21-9-10/h3-9H,2H2,1H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.622 kcal/mol

Physical Properties
Molecular Weight: 304.326 g/mol	logS: -3.67986	SlogP: 3.3984	Reactive groups: 0

Topological Properties
Globularity: 0.00935125	Sterimol/B1: 2.43644	Sterimol/B2: 2.56071	Sterimol/B3: 2.58742
Sterimol/B4: 9.89271	Sterimol/L: 14.9186

Surface and Volume Properties
Accessible surface: 539.203	Positive charged surface: 258.723	Negative charged surface: 280.479	Volume: 264.875
Hydrophobic surface: 394.415	Hydrophilic surface: 144.788

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.