NCID-ZINC04972983

MMsINC code: MMs02421865

• Type: Neutral
• Formula: C₃₀H₃₃N₃O₇S
• SMILES: S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(CCC)C(OCc1ccc([N+](=O)[O-])cc1)=O
• InChI: InChI=1/C30H33N3O7S/c1-2-9-26(29(35)39-18-23-14-16-25(17-15-23)33(37)38)31-28(34)27(21-41-20-24-12-7-4-8-13-24)32-30(36)40-19-22-10-5-3-6-11-22/h3-8,10-17,26-27H,2,9,18-21H2,1H3,(H,31,34)(H,32,36)/t26-,27+/m0/s1

Potential Energy
Epot(MMFF94)=129.807 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 579.674 g/mol
• logS: -8.55068
• SlogP: 5.9505
• Reactive groups: 0

Topological Properties

• Globularity: 0.0671732
• Sterimol/B1: 2.12243
• Sterimol/B2: 7.5594
• Sterimol/B3: 7.89441
• Sterimol/B4: 8.16587
• Sterimol/L: 24.0413

Surface and Volume Properties

• Accessible surface: 976.627
• Positive charged surface: 562.997
• Negative charged surface: 413.629
• Volume: 540.375
• Hydrophobic surface: 737.486
• Hydrophilic surface: 239.141

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0