MMsINC Database Search


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MMsINC code: MMs02820861

Type: Ionized
Formula: C₁₅H₁₀NO₅S₂-

SMILES:

S(=O)(=O)(\C(=C/c1ccccc1S(=O)(=O)[O-])\C#N)c1ccccc1

InChI:

InChI=1/C15H11NO5S2/c16-11-14(22(17,18)13-7-2-1-3-8-13)10-12-6-4-5-9-15(12)23(19,20)21/h1-10H,(H,19,20,21)/p-1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0512 kcal/mol

Physical Properties
Molecular Weight: 348.379 g/mol	logS: -4.3638	SlogP: 1.92908	Reactive groups: 0

Topological Properties
Globularity: 0.107432	Sterimol/B1: 3.76485	Sterimol/B2: 3.9047	Sterimol/B3: 4.52643
Sterimol/B4: 5.86546	Sterimol/L: 14.0279

Surface and Volume Properties
Accessible surface: 524.337	Positive charged surface: 193.223	Negative charged surface: 331.115	Volume: 284.5
Hydrophobic surface: 323.155	Hydrophilic surface: 201.182

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 3	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:

MMs02820860
PUBCHEM-ZINC01788453