MMsINC Database Search


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MMsINC code: MMs02852514

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(C(C)C)c1ccc(cc1)C(=O)NNC(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6065 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.67783	SlogP: 1.5115	Reactive groups: 0

Topological Properties
Globularity: 0.055836	Sterimol/B1: 2.50987	Sterimol/B2: 3.09454	Sterimol/B3: 4.92899
Sterimol/B4: 5.2325	Sterimol/L: 16.2971

Surface and Volume Properties
Accessible surface: 529.724	Positive charged surface: 312.03	Negative charged surface: 217.694	Volume: 271.25
Hydrophobic surface: 334.214	Hydrophilic surface: 195.51

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.