MMsINC Database Search


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MMsINC code: MMs00465237

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(CCC(NC(=O)NCCc1cc(OC)c(OC)cc1)C(OC)=O)C

InChI:

InChI=1/C17H26N2O5S/c1-22-14-6-5-12(11-15(14)23-2)7-9-18-17(21)19-13(8-10-25-4)16(20)24-3/h5-6,11,13H,7-10H2,1-4H3,(H2,18,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9898 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -3.13628	SlogP: 1.84017	Reactive groups: 1

Topological Properties
Globularity: 0.0367831	Sterimol/B1: 2.71817	Sterimol/B2: 4.14246	Sterimol/B3: 4.63503
Sterimol/B4: 7.85767	Sterimol/L: 18.8975

Surface and Volume Properties
Accessible surface: 712.455	Positive charged surface: 530.311	Negative charged surface: 182.144	Volume: 355.125
Hydrophobic surface: 562.866	Hydrophilic surface: 149.589

Pharmacophoric Properties
Hydrogen bond donors: 2	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.