MMsINC Database Search


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MMsINC code: MMs00114619

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1ncccc1C)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5527 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.20435	SlogP: 2.59832	Reactive groups: 0

Topological Properties
Globularity: 0.0397698	Sterimol/B1: 2.42832	Sterimol/B2: 2.82789	Sterimol/B3: 3.80359
Sterimol/B4: 6.31631	Sterimol/L: 14.5016

Surface and Volume Properties
Accessible surface: 474.423	Positive charged surface: 269.846	Negative charged surface: 204.577	Volume: 242
Hydrophobic surface: 398.136	Hydrophilic surface: 76.287

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.