MMsINC Database Search


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MMsINC code: MMs01515395

Type: Neutral
Formula: C₁₃H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NNC=C1CCCCC1)c1ccccc1

InChI:

InChI=1/C13H18N2O2S/c16-18(17,13-9-5-2-6-10-13)15-14-11-12-7-3-1-4-8-12/h2,5-6,9-11,14-15H,1,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7471 kcal/mol

Physical Properties
Molecular Weight: 266.365 g/mol	logS: -2.94329	SlogP: 2.3175	Reactive groups: 0

Topological Properties
Globularity: 0.0792917	Sterimol/B1: 2.43895	Sterimol/B2: 3.18672	Sterimol/B3: 3.66161
Sterimol/B4: 6.76636	Sterimol/L: 13.978

Surface and Volume Properties
Accessible surface: 497.261	Positive charged surface: 296.566	Negative charged surface: 200.695	Volume: 251.875
Hydrophobic surface: 402.074	Hydrophilic surface: 95.187

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