MMsINC Database Search


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MMsINC code: MMs00066064

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C13H14N2O2S/c1-11-2-4-13(5-3-11)18(16,17)15-10-12-6-8-14-9-7-12/h2-9,15H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7649 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.20654	SlogP: 2.13492	Reactive groups: 0

Topological Properties
Globularity: 0.100533	Sterimol/B1: 3.18814	Sterimol/B2: 3.29044	Sterimol/B3: 4.31246
Sterimol/B4: 5.97131	Sterimol/L: 15.0891

Surface and Volume Properties
Accessible surface: 486.401	Positive charged surface: 293.031	Negative charged surface: 193.37	Volume: 241.5
Hydrophobic surface: 385.724	Hydrophilic surface: 100.677

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.