MMsINC Database Search


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MMsINC code: MMs02136178

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S

SMILES:

S(=O)(=NC(=O)c1c(noc1C)-c1ccccc1)(C)C

InChI:

InChI=1/C13H14N2O3S/c1-9-11(13(16)15-19(2,3)17)12(14-18-9)10-7-5-4-6-8-10/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1637 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -3.15251	SlogP: 2.62292	Reactive groups: 0

Topological Properties
Globularity: 0.0567799	Sterimol/B1: 2.55515	Sterimol/B2: 2.7812	Sterimol/B3: 3.7273
Sterimol/B4: 8.80726	Sterimol/L: 13.2363

Surface and Volume Properties
Accessible surface: 481.652	Positive charged surface: 237.462	Negative charged surface: 244.19	Volume: 250.375
Hydrophobic surface: 402.213	Hydrophilic surface: 79.439

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 1	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.