PUBCHEM-ZINC06031763

MMsINC code: MMs03504381

• Type: Neutral
• Formula: C₁₈H₂₉N₃O₅S
• SMILES: S(C=1C(C2N(C(=O)C2C(O)C)C=1C(O)=O)C)C1CC(NC1)C(O)CCNC
• InChI: InChI=1/C18H29N3O5S/c1-8-14-13(9(2)22)17(24)21(14)15(18(25)26)16(8)27-10-6-11(20-7-10)12(23)4-5-19-3/h8-14,19-20,22-23H,4-7H2,1-3H3,(H,25,26)/t8-,9+,10+,11-,12-,13+,14-/m1/s1

Potential Energy
Epot(MMFF94)=167.209 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.512 g/mol
• logS: -1.428
• SlogP: -0.4258
• Reactive groups: 0

Topological Properties

• Globularity: 0.0492642
• Sterimol/B1: 2.16619
• Sterimol/B2: 3.92395
• Sterimol/B3: 4.1674
• Sterimol/B4: 7.52639
• Sterimol/L: 19.9714

Surface and Volume Properties

• Accessible surface: 643.421
• Positive charged surface: 442.775
• Negative charged surface: 164.582
• Volume: 367.5
• Hydrophobic surface: 369.148
• Hydrophilic surface: 274.273

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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