ENAMINE-ZINC03336797

MMsINC code: MMs01380370

• Type: Ionized
• Formula: C₂₄H₂₉N₄O₄S₂+
• SMILES: s1c2CCCCc2c2c1N=C(NC2=O)C[NH+]1CCN(CC1)C(=O)CCS(=O)(=O)c1ccccc1
• InChI: InChI=1/C24H28N4O4S2/c29-21(10-15-34(31,32)17-6-2-1-3-7-17)28-13-11-27(12-14-28)16-20-25-23(30)22-18-8-4-5-9-19(18)33-24(22)26-20/h1-3,6-7H,4-5,8-16H2,(H,25,26,30)/p+1

Potential Energy
Epot(MMFF94)=67.9595 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.652 g/mol
• logS: -5.15114
• SlogP: 0.99134
• Reactive groups: 0

Topological Properties

• Globularity: 0.0360176
• Sterimol/B1: 3.51263
• Sterimol/B2: 4.1342
• Sterimol/B3: 4.79417
• Sterimol/B4: 5.61313
• Sterimol/L: 24.6021

Surface and Volume Properties

• Accessible surface: 790.143
• Positive charged surface: 518.93
• Negative charged surface: 271.212
• Volume: 450.25
• Hydrophobic surface: 606.637
• Hydrophilic surface: 183.506

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 0

Drug- and Lead-like Properties

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