MMsINC Database Search


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MMsINC code: MMs02068132

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)CCNC(=O)c1ccccc1

InChI:

InChI=1/C13H20N2O3S/c1-3-15(4-2)19(17,18)11-10-14-13(16)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9487 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.06947	SlogP: 1.088	Reactive groups: 0

Topological Properties
Globularity: 0.0601256	Sterimol/B1: 2.22614	Sterimol/B2: 2.9335	Sterimol/B3: 4.5852
Sterimol/B4: 6.31462	Sterimol/L: 16.4951

Surface and Volume Properties
Accessible surface: 531.189	Positive charged surface: 322.646	Negative charged surface: 208.544	Volume: 271.5
Hydrophobic surface: 394.036	Hydrophilic surface: 137.153

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.