MMsINC Database Search


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MMsINC code: MMs03035284

Type: Neutral
Formula: C₁₄H₈N₂O₄S

SMILES:

s1c2cc(ccc2nc1-c1ccc([N+](=O)[O-])cc1)C(O)=O

InChI:

InChI=1/C14H8N2O4S/c17-14(18)9-3-6-11-12(7-9)21-13(15-11)8-1-4-10(5-2-8)16(19)20/h1-7H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8222 kcal/mol

Physical Properties
Molecular Weight: 300.294 g/mol	logS: -5.51528	SlogP: 3.5697	Reactive groups: 0

Topological Properties
Globularity: 1.3527e-07	Sterimol/B1: 2.17943	Sterimol/B2: 2.19057	Sterimol/B3: 2.9963
Sterimol/B4: 4.97483	Sterimol/L: 17.5752

Surface and Volume Properties
Accessible surface: 493.727	Positive charged surface: 211.872	Negative charged surface: 281.855	Volume: 245.875
Hydrophobic surface: 288.962	Hydrophilic surface: 204.765

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03035285
PUBCHEM-ZINC03656649