MMsINC Database Search


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MMsINC code: MMs02233039

Type: Neutral
Formula: C₁₃H₁₃NO₂S

SMILES:

S(CC(O)c1[n+]([O-])cccc1)c1ccccc1

InChI:

InChI=1/C13H13NO2S/c15-13(12-8-4-5-9-14(12)16)10-17-11-6-2-1-3-7-11/h1-9,13,15H,10H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.015 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -3.19971	SlogP: 2.2412	Reactive groups: 0

Topological Properties
Globularity: 0.0512062	Sterimol/B1: 2.48948	Sterimol/B2: 2.96847	Sterimol/B3: 4.02228
Sterimol/B4: 5.31157	Sterimol/L: 14.592

Surface and Volume Properties
Accessible surface: 462.854	Positive charged surface: 223.037	Negative charged surface: 239.818	Volume: 232.375
Hydrophobic surface: 368.38	Hydrophilic surface: 94.474

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.