MMsINC Database Search


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MMsINC code: MMs01450574

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S₂

SMILES:

s1c(C)c(C)c(C(OC)=O)c1NC(=O)COC(=O)c1cccnc1SC

InChI:

InChI=1/C17H18N2O5S2/c1-9-10(2)26-15(13(9)17(22)23-3)19-12(20)8-24-16(21)11-6-5-7-18-14(11)25-4/h5-7H,8H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.743 kcal/mol

Physical Properties
Molecular Weight: 394.472 g/mol	logS: -4.65816	SlogP: 3.06394	Reactive groups: 0

Topological Properties
Globularity: 0.0110346	Sterimol/B1: 2.99346	Sterimol/B2: 3.20816	Sterimol/B3: 5.09666
Sterimol/B4: 6.29906	Sterimol/L: 18.1983

Surface and Volume Properties
Accessible surface: 667.62	Positive charged surface: 416.762	Negative charged surface: 250.859	Volume: 346
Hydrophobic surface: 522.21	Hydrophilic surface: 145.41

Pharmacophoric Properties
Hydrogen bond donors: 1	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.