MMsINC Database Search


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MMsINC code: MMs00257501

Type: Neutral
Formula: C₁₄H₈N₂O₅S

SMILES:

S1\C(=C/c2oc(cc2)-c2cc([N+](=O)[O-])ccc2)\C(=O)NC1=O

InChI:

InChI=1/C14H8N2O5S/c17-13-12(22-14(18)15-13)7-10-4-5-11(21-10)8-2-1-3-9(6-8)16(19)20/h1-7H,(H,15,17,18)/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7921 kcal/mol

Physical Properties
Molecular Weight: 316.293 g/mol	logS: -6.02764	SlogP: 3.1787	Reactive groups: 0

Topological Properties
Globularity: 3.33647e-07	Sterimol/B1: 2.17833	Sterimol/B2: 2.19167	Sterimol/B3: 4.77657
Sterimol/B4: 6.08237	Sterimol/L: 14.2689

Surface and Volume Properties
Accessible surface: 504.21	Positive charged surface: 205.145	Negative charged surface: 299.065	Volume: 261.125
Hydrophobic surface: 256.428	Hydrophilic surface: 247.782

Pharmacophoric Properties
Hydrogen bond donors: 1	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.