MMsINC Database Search


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MMsINC code: MMs00836525

Type: Neutral
Formula: C₁₃H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1nccc(c1)C)Cc1ccccc1

InChI:

InChI=1/C13H14N2O2S/c1-11-7-8-14-13(9-11)15-18(16,17)10-12-5-3-2-4-6-12/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)=26.9536 kcal/mol

Physical Properties
Molecular Weight: 262.333 g/mol	logS: -2.5178	SlogP: 2.59832	Reactive groups: 0

Topological Properties
Globularity: 0.0366654	Sterimol/B1: 2.39201	Sterimol/B2: 4.10436	Sterimol/B3: 4.25376
Sterimol/B4: 4.35713	Sterimol/L: 15.4649

Surface and Volume Properties
Accessible surface: 480.227	Positive charged surface: 282.299	Negative charged surface: 197.928	Volume: 241.5
Hydrophobic surface: 393.642	Hydrophilic surface: 86.585

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.