AURORAFEINCHEMIE-ZINC04084252

MMsINC code: MMs00467724

• Type: Neutral
• Formula: C₁₈H₃₁N₃O₄S
• SMILES: S(CCC(NC(=O)C1CCC(CC1)CNC(=O)C1NCCC1)C(O)=O)C
• InChI: InChI=1/C18H31N3O4S/c1-26-10-8-15(18(24)25)21-16(22)13-6-4-12(5-7-13)11-20-17(23)14-3-2-9-19-14/h12-15,19H,2-11H2,1H3,(H,20,23)(H,21,22)(H,24,25)/t12-,13-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=57.2187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 385.529 g/mol
• logS: -2.23322
• SlogP: 0.9835
• Reactive groups: 0

Topological Properties

• Globularity: 0.0382629
• Sterimol/B1: 2.52949
• Sterimol/B2: 2.56082
• Sterimol/B3: 4.20979
• Sterimol/B4: 10.1489
• Sterimol/L: 19.455

Surface and Volume Properties

• Accessible surface: 698.723
• Positive charged surface: 494.803
• Negative charged surface: 203.92
• Volume: 373.75
• Hydrophobic surface: 475.412
• Hydrophilic surface: 223.311

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 1