SIAL-ZINC04521225

MMsINC code: MMs03916535

• Type: Neutral
• Formula: C₁₆H₃₀N₆O₃S
• SMILES: S1CC2NC(=O)NC2C1CCCCC(=O)NCCCCC(N)C(=O)NN
• InChI: InChI=1/C16H30N6O3S/c17-10(15(24)22-18)5-3-4-8-19-13(23)7-2-1-6-12-14-11(9-26-12)20-16(25)21-14/h10-12,14H,1-9,17-18H2,(H,19,23)(H,22,24)(H2,20,21,25)/t10-,11+,12-,14-/m0/s1

Potential Energy
Epot(MMFF94)=83.13 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.521 g/mol
• logS: -2.10885
• SlogP: -0.6841
• Reactive groups: 0

Topological Properties

• Globularity: 0.0264424
• Sterimol/B1: 2.33239
• Sterimol/B2: 3.44006
• Sterimol/B3: 4.24337
• Sterimol/B4: 5.99996
• Sterimol/L: 23.4991

Surface and Volume Properties

• Accessible surface: 709.858
• Positive charged surface: 531.539
• Negative charged surface: 178.319
• Volume: 365
• Hydrophobic surface: 329.758
• Hydrophilic surface: 380.1

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: 1
• Oprea's lead like rule: 0