PUBCHEM-ZINC04096826

MMsINC code: MMs03090135

• Type: Neutral
• Formula: C₁₆H₂₈N₄O₄S
• SMILES: S1CC2NC(=O)NC2C1CCCCC(=O)NCCCCC(N)C(O)=O
• InChI: InChI=1/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11+,12-,14-/m0/s1

Potential Energy
Epot(MMFF94)=52.8784 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.49 g/mol
• logS: -1.8462
• SlogP: 0.4106
• Reactive groups: 0

Topological Properties

• Globularity: 0.0275293
• Sterimol/B1: 2.57489
• Sterimol/B2: 2.96351
• Sterimol/B3: 4.5932
• Sterimol/B4: 5.78245
• Sterimol/L: 22.3195

Surface and Volume Properties

• Accessible surface: 677.439
• Positive charged surface: 491.039
• Negative charged surface: 186.4
• Volume: 346.25
• Hydrophobic surface: 330.506
• Hydrophilic surface: 346.933

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• 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