PUBCHEM-ZINC05455296

MMsINC code: MMs03274360

• Type: Neutral
• Formula: C₁₇H₂₁N₃O₅S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(NCO)c1ccccc1
• InChI: InChI=1/C17H21N3O5S/c1-17(2)12(16(24)25)20-14(23)11(15(20)26-17)19-13(22)10(18-8-21)9-6-4-3-5-7-9/h3-7,10-12,15,18,21H,8H2,1-2H3,(H,19,22)(H,24,25)/t10-,11-,12+,15-/m1/s1

Potential Energy
Epot(MMFF94)=133.24 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.437 g/mol
• logS: -2.68804
• SlogP: -0.0057
• Reactive groups: 0

Topological Properties

• Globularity: 0.152478
• Sterimol/B1: 2.09057
• Sterimol/B2: 4.47017
• Sterimol/B3: 6.0963
• Sterimol/B4: 6.4982
• Sterimol/L: 14.0612

Surface and Volume Properties

• Accessible surface: 609.788
• Positive charged surface: 331.017
• Negative charged surface: 244.955
• Volume: 340.375
• Hydrophobic surface: 325.455
• Hydrophilic surface: 284.333

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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