MMsINC Database Search


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MMsINC code: MMs02196061

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S

SMILES:

S(=O)(=O)(NNC(=O)CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C13H14N2O3S/c1-2-13(16)14-15-19(17,18)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,15H,2H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8365 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -3.877	SlogP: 1.5593	Reactive groups: 0

Topological Properties
Globularity: 0.0673401	Sterimol/B1: 2.70254	Sterimol/B2: 3.39243	Sterimol/B3: 4.40991
Sterimol/B4: 6.86855	Sterimol/L: 14.3958

Surface and Volume Properties
Accessible surface: 499.235	Positive charged surface: 259.005	Negative charged surface: 229.724	Volume: 245.75
Hydrophobic surface: 347.858	Hydrophilic surface: 151.377

Pharmacophoric Properties
Hydrogen bond donors: 2	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.