PUBCHEM-ZINC05888606

MMsINC code: MMs03430447

• Type: Neutral
• Formula: C₁₇H₃₂N₆O₃S
• SMILES: SCCCNC(=O)C(NC(=O)CNC(=O)C(N=C(N)N)C1CCCCC1)C
• InChI: InChI=1/C17H32N6O3S/c1-11(15(25)20-8-5-9-27)22-13(24)10-21-16(26)14(23-17(18)19)12-6-3-2-4-7-12/h11-12,14,27H,2-10H2,1H3,(H,20,25)(H,21,26)(H,22,24)(H4,18,19,23)/t11-,14-/m1/s1

Potential Energy
Epot(MMFF94)=35.7308 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.548 g/mol
• logS: -4.1206
• SlogP: -0.7343
• Reactive groups: 1

Topological Properties

• Globularity: 0.0366403
• Sterimol/B1: 3.00049
• Sterimol/B2: 3.36302
• Sterimol/B3: 3.91363
• Sterimol/B4: 7.60039
• Sterimol/L: 22.0996

Surface and Volume Properties

• Accessible surface: 741.067
• Positive charged surface: 543.946
• Negative charged surface: 197.121
• Volume: 385.625
• Hydrophobic surface: 421.173
• Hydrophilic surface: 319.894

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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