MMsINC Database Search


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MMsINC code: MMs02805918

Type: Neutral
Formula: C₁₃H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)N)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C13H18N2O5S/c1-19-11-6-5-9(8-12(11)20-2)21(17,18)15-7-3-4-10(15)13(14)16/h5-6,8,10H,3-4,7H2,1-2H3,(H2,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4417 kcal/mol

Physical Properties
Molecular Weight: 314.362 g/mol	logS: -2.23014	SlogP: 0.3422	Reactive groups: 0

Topological Properties
Globularity: 0.129863	Sterimol/B1: 2.03317	Sterimol/B2: 2.95009	Sterimol/B3: 5.02681
Sterimol/B4: 7.51729	Sterimol/L: 13.6539

Surface and Volume Properties
Accessible surface: 523.435	Positive charged surface: 378.944	Negative charged surface: 144.491	Volume: 274.625
Hydrophobic surface: 369.665	Hydrophilic surface: 153.77

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.