MMsINC Database Search


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MMsINC code: MMs03914840

Type: Neutral
Formula: C₉H₇NO₄S

SMILES:

S=C(Cc1ccc([N+](=O)[O-])cc1)C(O)=O

InChI:

InChI=1/C9H7NO4S/c11-9(12)8(15)5-6-1-3-7(4-2-6)10(13)14/h1-4H,5H2,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.284 kcal/mol

Physical Properties
Molecular Weight: 225.224 g/mol	logS: -3.79061	SlogP: 1.59177	Reactive groups: 0

Topological Properties
Globularity: 0.0795267	Sterimol/B1: 2.41997	Sterimol/B2: 2.60396	Sterimol/B3: 4.48942
Sterimol/B4: 4.81473	Sterimol/L: 13.2999

Surface and Volume Properties
Accessible surface: 398.077	Positive charged surface: 169	Negative charged surface: 229.077	Volume: 182.375
Hydrophobic surface: 164.328	Hydrophilic surface: 233.749

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

MMs03914841
SIAL-ZINC03069857