ANALYTICONDISCOVERY-ZINC04221548

MMsINC code: MMs00029933

• Type: Neutral
• Formula: C₂₃H₂₆N₄O₉S₄
• SMILES: s1cccc1C(=O)NC1CCN(C(=O)CSCC(=O)N2CC(NS(=O)(=O)c3sccc3)CC2C(O)=O)C1C(O)=O
• InChI: InChI=1/C23H26N4O9S4/c28-17(26-6-5-14(20(26)23(33)34)24-21(30)16-3-1-7-38-16)11-37-12-18(29)27-10-13(9-15(27)22(31)32)25-40(35,36)19-4-2-8-39-19/h1-4,7-8,13-15,20,25H,5-6,9-12H2,(H,24,30)(H,31,32)(H,33,34)/t13-,14-,15-,20-/m0/s1

Potential Energy
Epot(MMFF94)=112.637 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 630.744 g/mol
• logS: -4.75295
• SlogP: 0.3593
• Reactive groups: 0

Topological Properties

• Globularity: 0.0384801
• Sterimol/B1: 2.79257
• Sterimol/B2: 5.90283
• Sterimol/B3: 6.115
• Sterimol/B4: 6.9856
• Sterimol/L: 23.3703

Surface and Volume Properties

• Accessible surface: 888.837
• Positive charged surface: 446.129
• Negative charged surface: 442.708
• Volume: 511.75
• Hydrophobic surface: 520.799
• Hydrophilic surface: 368.038

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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