MMsINC Database Search


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MMsINC code: MMs00537978

Type: Neutral
Formula: C₁₂H₁₄N₂O₄S

SMILES:

S(=O)(=O)(NCCO)c1c2c(nccc2)c(OC)cc1

InChI:

InChI=1/C12H14N2O4S/c1-18-10-4-5-11(19(16,17)14-7-8-15)9-3-2-6-13-12(9)10/h2-6,14-15H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.376 kcal/mol

Physical Properties
Molecular Weight: 282.32 g/mol	logS: -1.65924	SlogP: 0.514	Reactive groups: 0

Topological Properties
Globularity: 0.153021	Sterimol/B1: 2.60051	Sterimol/B2: 2.74944	Sterimol/B3: 5.47559
Sterimol/B4: 6.86204	Sterimol/L: 13.4147

Surface and Volume Properties
Accessible surface: 475.916	Positive charged surface: 328.909	Negative charged surface: 143.96	Volume: 242.375
Hydrophobic surface: 325.688	Hydrophilic surface: 150.228

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.