MMsINC Database Search


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MMsINC code: MMs01243728

Type: Neutral
Formula: C₁₂H₉NO₃S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9139 kcal/mol

Physical Properties
Molecular Weight: 247.274 g/mol	logS: -3.57153	SlogP: 2.0021	Reactive groups: 0

Topological Properties
Globularity: 0.0183091	Sterimol/B1: 2.44362	Sterimol/B2: 2.65903	Sterimol/B3: 2.94594
Sterimol/B4: 6.35077	Sterimol/L: 13.4205

Surface and Volume Properties
Accessible surface: 427.57	Positive charged surface: 184.562	Negative charged surface: 232.151	Volume: 209
Hydrophobic surface: 283.75	Hydrophilic surface: 143.82

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01243729
ENAMINE-ZINC01736032