PUBCHEM-ZINC05963857

MMsINC code: MMs03464203

• Type: Neutral
• Formula: C₁₆H₂₁N₃O₆S
• SMILES: S1C(C)(C)C(NC1C(NC(=O)C(N)c1ccc(O)cc1)C(O)=O)C(O)=O
• InChI: InChI=1/C16H21N3O6S/c1-16(2)11(15(24)25)19-13(26-16)10(14(22)23)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,13,19-20H,17H2,1-2H3,(H,18,21)(H,22,23)(H,24,25)/t9-,10+,11+,13-/m1/s1

Potential Energy
Epot(MMFF94)=124.731 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.425 g/mol
• logS: -2.29491
• SlogP: -0.0488
• Reactive groups: 0

Topological Properties

• Globularity: 0.112765
• Sterimol/B1: 2.55966
• Sterimol/B2: 5.06142
• Sterimol/B3: 5.14154
• Sterimol/B4: 5.84232
• Sterimol/L: 14.4472

Surface and Volume Properties

• Accessible surface: 608.484
• Positive charged surface: 365.495
• Negative charged surface: 242.99
• Volume: 331.25
• Hydrophobic surface: 261.336
• Hydrophilic surface: 347.148

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0