MMsINC Database Search


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MMsINC code: MMs01305455

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NCC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0842 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.17532	SlogP: 1.3227	Reactive groups: 0

Topological Properties
Globularity: 0.0607072	Sterimol/B1: 3.43586	Sterimol/B2: 3.58696	Sterimol/B3: 3.75733
Sterimol/B4: 5.79869	Sterimol/L: 16.0921

Surface and Volume Properties
Accessible surface: 523.914	Positive charged surface: 354.319	Negative charged surface: 169.595	Volume: 269.75
Hydrophobic surface: 387.569	Hydrophilic surface: 136.345

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.