MMsINC Database Search


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MMsINC code: MMs02524539

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CCc1ccccc1)CC(=O)NCC)C

InChI:

InChI=1/C13H20N2O3S/c1-3-14-13(16)11-15(19(2,17)18)10-9-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7274 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -1.80373	SlogP: 0.62677	Reactive groups: 0

Topological Properties
Globularity: 0.0790347	Sterimol/B1: 2.9197	Sterimol/B2: 3.16474	Sterimol/B3: 3.58292
Sterimol/B4: 7.88656	Sterimol/L: 15.296

Surface and Volume Properties
Accessible surface: 527.081	Positive charged surface: 328.125	Negative charged surface: 198.956	Volume: 272
Hydrophobic surface: 412.001	Hydrophilic surface: 115.08

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.