PUBCHEM-ZINC03874208

MMsINC code: MMs03082185

• Type: Neutral
• Formula: C₁₇H₂₇N₃O₆S
• SMILES: S(C1C(C)C(N=C1C(O)=O)C(C(O)C)C(O)=O)C1CC(NC1)C(=O)N(C)C
• InChI: InChI=1/C17H27N3O6S/c1-7-12(11(8(2)21)16(23)24)19-13(17(25)26)14(7)27-9-5-10(18-6-9)15(22)20(3)4/h7-12,14,18,21H,5-6H2,1-4H3,(H,23,24)(H,25,26)/t7-,8-,9-,10-,11-,12+,14-/m1/s1

Potential Energy
Epot(MMFF94)=117.853 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.484 g/mol
• logS: -1.61788
• SlogP: -0.4676
• Reactive groups: 0

Topological Properties

• Globularity: 0.0655465
• Sterimol/B1: 2.03291
• Sterimol/B2: 3.53664
• Sterimol/B3: 4.31467
• Sterimol/B4: 7.90618
• Sterimol/L: 18.3904

Surface and Volume Properties

• Accessible surface: 630.182
• Positive charged surface: 460.106
• Negative charged surface: 170.075
• Volume: 361
• Hydrophobic surface: 332.161
• Hydrophilic surface: 298.021

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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