MMsINC Database Search


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MMsINC code: MMs00065678

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C13H18N2O3S/c1-10-2-4-12(5-3-10)19(17,18)15-8-6-11(7-9-15)13(14)16/h2-5,11H,6-9H2,1H3,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0874 kcal/mol

Physical Properties
Molecular Weight: 282.364 g/mol	logS: -2.35978	SlogP: 0.88102	Reactive groups: 0

Topological Properties
Globularity: 0.203016	Sterimol/B1: 3.05258	Sterimol/B2: 3.72528	Sterimol/B3: 3.94258
Sterimol/B4: 6.88854	Sterimol/L: 13.0793

Surface and Volume Properties
Accessible surface: 483.284	Positive charged surface: 300.921	Negative charged surface: 182.362	Volume: 258.375
Hydrophobic surface: 326.906	Hydrophilic surface: 156.378

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.