MMsINC Database Search


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MMsINC code: MMs03241980

Type: Neutral
Formula: C₁₃H₁₃NO₃S

SMILES:

S(O)(=O)(=O)C(Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C13H13NO3S/c15-18(16,17)13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12/h1-10,13-14H,(H,15,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6298 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -2.85052	SlogP: 2.2149	Reactive groups: 0

Topological Properties
Globularity: 0.189477	Sterimol/B1: 2.57711	Sterimol/B2: 3.22199	Sterimol/B3: 4.88169
Sterimol/B4: 6.0445	Sterimol/L: 13.5658

Surface and Volume Properties
Accessible surface: 460.835	Positive charged surface: 231.602	Negative charged surface: 229.233	Volume: 235.625
Hydrophobic surface: 351.516	Hydrophilic surface: 109.319

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03241981
PUBCHEM-ZINC05331903