MMsINC Database Search


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MMsINC code: MMs02068161

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NCCCC)CCNC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.50103 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.38367	SlogP: 1.1359	Reactive groups: 0

Topological Properties
Globularity: 0.0239682	Sterimol/B1: 2.94869	Sterimol/B2: 3.04674	Sterimol/B3: 3.14944
Sterimol/B4: 6.66	Sterimol/L: 18.2607

Surface and Volume Properties
Accessible surface: 549.767	Positive charged surface: 338.263	Negative charged surface: 211.504	Volume: 269.875
Hydrophobic surface: 399.08	Hydrophilic surface: 150.687

Pharmacophoric Properties
Hydrogen bond donors: 2	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.