NCID-ZINC04994340

MMsINC code: MMs02425586

• Type: Neutral
• Formula: C₁₃H₂₂N₂O₇S
• SMILES: S(C(N1C=C(C)C(=O)NC1=O)C(O)C(O)C(O)C(O)CO)CC
• InChI: InChI=1/C13H22N2O7S/c1-3-23-12(10(20)9(19)8(18)7(17)5-16)15-4-6(2)11(21)14-13(15)22/h4,7-10,12,16-20H,3,5H2,1-2H3,(H,14,21,22)/t7-,8-,9-,10-,12+/m1/s1

Potential Energy
Epot(MMFF94)=71.5584 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.392 g/mol
• logS: -0.51113
• SlogP: -2.0429
• Reactive groups: 0

Topological Properties

• Globularity: 0.151903
• Sterimol/B1: 2.27049
• Sterimol/B2: 3.26331
• Sterimol/B3: 5.30209
• Sterimol/B4: 8.56386
• Sterimol/L: 15.7077

Surface and Volume Properties

• Accessible surface: 570.243
• Positive charged surface: 379.11
• Negative charged surface: 191.133
• Volume: 303.625
• Hydrophobic surface: 265.546
• Hydrophilic surface: 304.697

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0