MMsINC Database Search


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MMsINC code: MMs02551482

Type: Neutral
Formula: C₁₃H₁₃NO₃S

SMILES:

s1c(nc(C)c1C(OCC)=O)-c1ccc(O)cc1

InChI:

InChI=1/C13H13NO3S/c1-3-17-13(16)11-8(2)14-12(18-11)9-4-6-10(15)7-5-9/h4-7,15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7285 kcal/mol

Physical Properties
Molecular Weight: 263.317 g/mol	logS: -3.75347	SlogP: 3.00082	Reactive groups: 0

Topological Properties
Globularity: 0.0110131	Sterimol/B1: 2.27509	Sterimol/B2: 2.39488	Sterimol/B3: 2.49678
Sterimol/B4: 7.41833	Sterimol/L: 16.1851

Surface and Volume Properties
Accessible surface: 500.916	Positive charged surface: 304.139	Negative charged surface: 196.776	Volume: 241.75
Hydrophobic surface: 380.385	Hydrophilic surface: 120.531

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