MMsINC Database Search


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MMsINC code: MMs00453334

Type: Neutral
Formula: C₁₆H₂₄N₂O₅S

SMILES:

S(CCC(NC(=O)NCc1ccc(OC)cc1OC)C(OC)=O)C

InChI:

InChI=1/C16H24N2O5S/c1-21-12-6-5-11(14(9-12)22-2)10-17-16(20)18-13(7-8-24-4)15(19)23-3/h5-6,9,13H,7-8,10H2,1-4H3,(H2,17,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4712 kcal/mol

Physical Properties
Molecular Weight: 356.443 g/mol	logS: -3.07481	SlogP: 2.0641	Reactive groups: 1

Topological Properties
Globularity: 0.057201	Sterimol/B1: 2.26332	Sterimol/B2: 5.14275	Sterimol/B3: 5.17321
Sterimol/B4: 7.57018	Sterimol/L: 17.3703

Surface and Volume Properties
Accessible surface: 673.517	Positive charged surface: 501.311	Negative charged surface: 172.207	Volume: 338.75
Hydrophobic surface: 530.424	Hydrophilic surface: 143.093

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.