MMsINC Database Search


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MMsINC code: MMs03239154

Type: Neutral
Formula: C₁₁H₁₁NO₃S

SMILES:

S(O)(=O)(=O)c1c2c(ccc1NC)cccc2

InChI:

InChI=1/C11H11NO3S/c1-12-10-7-6-8-4-2-3-5-9(8)11(10)16(13,14)15/h2-7,12H,1H3,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2524 kcal/mol

Physical Properties
Molecular Weight: 237.279 g/mol	logS: -3.10929	SlogP: 1.5625	Reactive groups: 0

Topological Properties
Globularity: 0.027477	Sterimol/B1: 2.45576	Sterimol/B2: 3.34838	Sterimol/B3: 3.53721
Sterimol/B4: 5.90501	Sterimol/L: 12.3693

Surface and Volume Properties
Accessible surface: 407.303	Positive charged surface: 224.238	Negative charged surface: 171.677	Volume: 201.875
Hydrophobic surface: 297.243	Hydrophilic surface: 110.06

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

MMs03239155
PUBCHEM-ZINC05318876