NCID-ZINC05848314

MMsINC code: MMs02507211

• Type: Neutral
• Formula: C₂₂H₃₄N₆O₅S₃
• SMILES: S=1=CC(NC=1CCNC(=O)CNC(=O)CNC(OC(C)(C)C)=O)c1scc(n1)C(=O)NCCCSC
• InChI: InChI=1/C22H34N6O5S3/c1-22(2,3)33-21(32)26-11-17(30)25-10-16(29)23-8-6-18-27-15(13-35-18)20-28-14(12-36-20)19(31)24-7-5-9-34-4/h12-13,15,27H,5-11H2,1-4H3,(H,23,29)(H,24,31)(H,25,30)(H,26,32)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=123.312 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 558.749 g/mol
• logS: -4.1194
• SlogP: 0.88729
• Reactive groups: 0

Topological Properties

• Globularity: 0.0110396
• Sterimol/B1: 2.90703
• Sterimol/B2: 3.49475
• Sterimol/B3: 4.39802
• Sterimol/B4: 6.55965
• Sterimol/L: 33.7385

Surface and Volume Properties

• Accessible surface: 956.131
• Positive charged surface: 638.318
• Negative charged surface: 317.813
• Volume: 506.25
• Hydrophobic surface: 592.893
• Hydrophilic surface: 363.238

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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