ANALYTICONDISCOVERY-ZINC04221473

MMsINC code: MMs00029833

• Type: Neutral
• Formula: C₂₁H₃₀N₄O₈S₂
• SMILES: S(CC(=O)N1CC(NC(=O)C2CC2)CC1C(O)=O)CC(=O)N1CC(NC(=O)CSC)CC1C(O)=O
• InChI: InChI=1/C21H30N4O8S2/c1-34-8-16(26)22-12-4-14(20(30)31)24(6-12)17(27)9-35-10-18(28)25-7-13(5-15(25)21(32)33)23-19(29)11-2-3-11/h11-15H,2-10H2,1H3,(H,22,26)(H,23,29)(H,30,31)(H,32,33)/t12-,13-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=122.468 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.623 g/mol
• logS: -3.05436
• SlogP: -1.1668
• Reactive groups: 0

Topological Properties

• Globularity: 0.0359009
• Sterimol/B1: 2.35405
• Sterimol/B2: 3.33572
• Sterimol/B3: 4.84797
• Sterimol/B4: 12.344
• Sterimol/L: 19.1989

Surface and Volume Properties

• Accessible surface: 869.356
• Positive charged surface: 547.208
• Negative charged surface: 322.148
• Volume: 467.375
• Hydrophobic surface: 452.044
• Hydrophilic surface: 417.312

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• 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