MMsINC Database Search


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MMsINC code: MMs00852635

Type: Neutral
Formula: C₁₃H₁₄N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(OCC)cc1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7357 kcal/mol

Physical Properties
Molecular Weight: 278.332 g/mol	logS: -2.16617	SlogP: 2.2811	Reactive groups: 0

Topological Properties
Globularity: 0.127025	Sterimol/B1: 4.0501	Sterimol/B2: 4.07543	Sterimol/B3: 4.18396
Sterimol/B4: 5.29528	Sterimol/L: 13.6343

Surface and Volume Properties
Accessible surface: 491.488	Positive charged surface: 312.844	Negative charged surface: 178.644	Volume: 250.125
Hydrophobic surface: 362.026	Hydrophilic surface: 129.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.