MMsINC Database Search


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MMsINC code: MMs00009815

Type: Ionized
Formula: C₇H₇N₂O₄S-

SMILES:

S(=O)(=O)(NN)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C7H8N2O4S/c8-9-14(12,13)6-3-1-2-5(4-6)7(10)11/h1-4,9H,8H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9847 kcal/mol

Physical Properties
Molecular Weight: 215.209 g/mol	logS: -1.82127	SlogP: -1.7979	Reactive groups: 0

Topological Properties
Globularity: 0.0892963	Sterimol/B1: 2.49885	Sterimol/B2: 2.89407	Sterimol/B3: 3.99307
Sterimol/B4: 6.50851	Sterimol/L: 11.7938

Surface and Volume Properties
Accessible surface: 371.917	Positive charged surface: 153.784	Negative charged surface: 218.132	Volume: 168
Hydrophobic surface: 128.657	Hydrophilic surface: 243.26

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00009814
ACROSORGANICS-ZINC01603203