MMsINC Database Search


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MMsINC code: MMs01721331

Type: Neutral
Formula: C₁₈H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NC(CC)C)c1ccccc1C(OC)=O

InChI:

InChI=1/C18H26N2O5S/c1-4-13(2)19-17(21)14-9-11-20(12-10-14)26(23,24)16-8-6-5-7-15(16)18(22)25-3/h5-8,13-14H,4,9-12H2,1-3H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0078 kcal/mol

Physical Properties
Molecular Weight: 382.481 g/mol	logS: -3.01779	SlogP: 1.7886	Reactive groups: 0

Topological Properties
Globularity: 0.0500821	Sterimol/B1: 3.27576	Sterimol/B2: 3.75513	Sterimol/B3: 3.86437
Sterimol/B4: 6.66071	Sterimol/L: 19.193

Surface and Volume Properties
Accessible surface: 630.597	Positive charged surface: 438.435	Negative charged surface: 192.162	Volume: 353.5
Hydrophobic surface: 492.327	Hydrophilic surface: 138.27

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.