PUBCHEM-ZINC05985539

MMsINC code: MMs03477834

• 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+/m0/s1

Potential Energy
Epot(MMFF94)=35.7396 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: 0.0401518
• Sterimol/B1: 2.57959
• Sterimol/B2: 2.7672
• Sterimol/B3: 4.77544
• Sterimol/B4: 7.6978
• Sterimol/L: 21.6875

Surface and Volume Properties

• Accessible surface: 736.04
• Positive charged surface: 536.847
• Negative charged surface: 199.193
• Volume: 385.5
• Hydrophobic surface: 420.918
• Hydrophilic surface: 315.122

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