MMsINC Database Search


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MMsINC code: MMs00098565

Type: Neutral
Formula: C₁₂H₁₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)N

InChI:

InChI=1/C12H16N2O3S/c13-12(15)10-5-4-6-11(9-10)18(16,17)14-7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.786 kcal/mol

Physical Properties
Molecular Weight: 268.337 g/mol	logS: -2.30471	SlogP: 0.9601	Reactive groups: 0

Topological Properties
Globularity: 0.0809229	Sterimol/B1: 2.45512	Sterimol/B2: 3.10232	Sterimol/B3: 4.44943
Sterimol/B4: 6.32972	Sterimol/L: 13.8496

Surface and Volume Properties
Accessible surface: 458.106	Positive charged surface: 283.91	Negative charged surface: 174.197	Volume: 239.5
Hydrophobic surface: 304.917	Hydrophilic surface: 153.189

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.