MMsINC Database Search


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MMsINC code: MMs02407233

Type: Neutral
Formula: C₁₄H₁₈N₂O₆S

SMILES:

S(CC1OC(N2C=C(C)C(=O)NC2=O)CC1OC(=O)C)C(=O)C

InChI:

InChI=1/C14H18N2O6S/c1-7-5-16(14(20)15-13(7)19)12-4-10(21-8(2)17)11(22-12)6-23-9(3)18/h5,10-12H,4,6H2,1-3H3,(H,15,19,20)/t10-,11+,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0451 kcal/mol

Physical Properties
Molecular Weight: 342.372 g/mol	logS: -2.50007	SlogP: 0.7684	Reactive groups: 0

Topological Properties
Globularity: 0.10885	Sterimol/B1: 2.63891	Sterimol/B2: 5.01777	Sterimol/B3: 5.10447
Sterimol/B4: 8.0539	Sterimol/L: 15.2894

Surface and Volume Properties
Accessible surface: 583.824	Positive charged surface: 345.03	Negative charged surface: 238.793	Volume: 297
Hydrophobic surface: 371.658	Hydrophilic surface: 212.166

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.