FDA-ZINC03830504

MMsINC code: MMs01726389

• Type: Neutral
• Formula: C₁₈H₁₉N₃O₆S
• SMILES: S1C2N(C(=O)C2NC(=O)C(N)c2ccccc2)C(C(O)=O)=C(C1)COC(=O)C
• InChI: InChI=1/C18H19N3O6S/c1-9(22)27-7-11-8-28-17-13(16(24)21(17)14(11)18(25)26)20-15(23)12(19)10-5-3-2-4-6-10/h2-6,12-13,17H,7-8,19H2,1H3,(H,20,23)(H,25,26)/t12-,13-,17+/m1/s1

Potential Energy
Epot(MMFF94)=117.956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.431 g/mol
• logS: -3.45157
• SlogP: 0.0836
• Reactive groups: 0

Topological Properties

• Globularity: 0.0440099
• Sterimol/B1: 2.87839
• Sterimol/B2: 3.14767
• Sterimol/B3: 4.41932
• Sterimol/B4: 7.66059
• Sterimol/L: 18.0048

Surface and Volume Properties

• Accessible surface: 655.297
• Positive charged surface: 360.027
• Negative charged surface: 269.04
• Volume: 350
• Hydrophobic surface: 352.937
• Hydrophilic surface: 302.36

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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