MMsINC Database Search


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MMsINC code: MMs00096547

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCCC1)c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7119 kcal/mol

Physical Properties
Molecular Weight: 282.364 g/mol	logS: -1.9174	SlogP: 1.075	Reactive groups: 0

Topological Properties
Globularity: 0.083884	Sterimol/B1: 2.33029	Sterimol/B2: 2.96391	Sterimol/B3: 3.98831
Sterimol/B4: 8.31074	Sterimol/L: 13.8747

Surface and Volume Properties
Accessible surface: 494.187	Positive charged surface: 307.507	Negative charged surface: 186.68	Volume: 260.375
Hydrophobic surface: 418.205	Hydrophilic surface: 75.982

Pharmacophoric Properties
Hydrogen bond donors: 0	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.