SIAL-ZINC04521221

MMsINC code: MMs03916531

• Type: Neutral
• Formula: C₁₆H₂₇N₃O₄S
• SMILES: S1CC2NC(=O)NC2C1CCCCC(=O)NCCCCCC(O)=O
• InChI: InChI=1/C16H27N3O4S/c20-13(17-9-5-1-2-8-14(21)22)7-4-3-6-12-15-11(10-24-12)18-16(23)19-15/h11-12,15H,1-10H2,(H,17,20)(H,21,22)(H2,18,19,23)/t11-,12+,15+/m1/s1

Potential Energy
Epot(MMFF94)=29.6977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.475 g/mol
• logS: -2.03676
• SlogP: 1.4734
• Reactive groups: 0

Topological Properties

• Globularity: 0.0211847
• Sterimol/B1: 2.54669
• Sterimol/B2: 2.79304
• Sterimol/B3: 4.40417
• Sterimol/B4: 6.18756
• Sterimol/L: 23.0724

Surface and Volume Properties

• Accessible surface: 664.752
• Positive charged surface: 487.85
• Negative charged surface: 176.902
• Volume: 335.75
• Hydrophobic surface: 362.591
• Hydrophilic surface: 302.161

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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