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MMsINC code: MMs00274740

Type: Neutral
Formula: C₁₂H₁₃NO₂S

SMILES:

S(CC(O)=O)c1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C12H13NO2S/c1-2-13-7-11(16-8-12(14)15)9-5-3-4-6-10(9)13/h3-7H,2,8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5527 kcal/mol

Physical Properties
Molecular Weight: 235.307 g/mol	logS: -2.91324	SlogP: 3.1043	Reactive groups: 0

Topological Properties
Globularity: 0.0374192	Sterimol/B1: 2.10244	Sterimol/B2: 2.45044	Sterimol/B3: 3.44902
Sterimol/B4: 8.26192	Sterimol/L: 13.8698

Surface and Volume Properties
Accessible surface: 447.736	Positive charged surface: 260.108	Negative charged surface: 183.057	Volume: 222.75
Hydrophobic surface: 283.175	Hydrophilic surface: 164.561

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00274741
ASINEX-ZINC02555583