NCID-ZINC05120786

MMsINC code: MMs02443006

• Type: Neutral
• Formula: C₁₃H₂₀N₂O₆S
• SMILES: S(CC)C1C(O)C(OC1N1C=C(C)C(=O)NC1=O)C(O)CO
• InChI: InChI=1/C13H20N2O6S/c1-3-22-10-8(18)9(7(17)5-16)21-12(10)15-4-6(2)11(19)14-13(15)20/h4,7-10,12,16-18H,3,5H2,1-2H3,(H,14,19,20)/t7-,8-,9+,10+,12+/m1/s1

Potential Energy
Epot(MMFF94)=63.0197 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 332.377 g/mol
• logS: -1.20769
• SlogP: -0.9973
• Reactive groups: 0

Topological Properties

• Globularity: 0.0989404
• Sterimol/B1: 3.39199
• Sterimol/B2: 3.47632
• Sterimol/B3: 4.44732
• Sterimol/B4: 8.53903
• Sterimol/L: 14.0209

Surface and Volume Properties

• Accessible surface: 541.453
• Positive charged surface: 370.023
• Negative charged surface: 171.429
• Volume: 288.875
• Hydrophobic surface: 285.375
• Hydrophilic surface: 256.078

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1