MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02247115

Type: Ionized
Formula: C₁₂H₉N₂O₄S-

SMILES:

S1(=O)(=O)C=C(N\N=C\c2ccccc2C(=O)[O-])C=C1

InChI:

InChI=1/C12H10N2O4S/c15-12(16)11-4-2-1-3-9(11)7-13-14-10-5-6-19(17,18)8-10/h1-8,14H,(H,15,16)/p-1/b13-7+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8828 kcal/mol

Physical Properties
Molecular Weight: 277.28 g/mol	logS: -2.2836	SlogP: -0.2429	Reactive groups: 0

Topological Properties
Globularity: 0.0106941	Sterimol/B1: 2.57114	Sterimol/B2: 3.03482	Sterimol/B3: 3.10875
Sterimol/B4: 6.78477	Sterimol/L: 14.492

Surface and Volume Properties
Accessible surface: 478.346	Positive charged surface: 202.14	Negative charged surface: 276.206	Volume: 231.375
Hydrophobic surface: 275.735	Hydrophilic surface: 202.611

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02247114
NCID-ZINC01592656