MMsINC Database Search


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MMsINC code: MMs01243729

Type: Tautomer
Formula: C₁₂H₈NO₃S-

SMILES:

S(=O)(=O)([O-])c1cc2c3c([nH]c2cc1)cccc3

InChI:

InChI=1/C12H9NO3S/c14-17(15,16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)13-12/h1-7,13H,(H,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2033 kcal/mol

Physical Properties
Molecular Weight: 246.266 g/mol	logS: -3.64305	SlogP: 2.2252	Reactive groups: 0

Topological Properties
Globularity: 0.0139985	Sterimol/B1: 2.56608	Sterimol/B2: 2.7173	Sterimol/B3: 3.21331
Sterimol/B4: 6.08368	Sterimol/L: 13.518

Surface and Volume Properties
Accessible surface: 417.919	Positive charged surface: 157.727	Negative charged surface: 249.731	Volume: 206.875
Hydrophobic surface: 281.655	Hydrophilic surface: 136.264

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs01243728
ENAMINE-ZINC01736032