ANALYTICONDISCOVERY-ZINC04221469

MMsINC code: MMs00029825

• Type: Neutral
• Formula: C₂₁H₃₀N₄O₉S
• SMILES: S(CC(=O)NC1CC(N(C1)C(=O)COCC(=O)N1CC(NC(=O)C2CC2)CC1C(O)=O)C(O)=O)C
• InChI: InChI=1/C21H30N4O9S/c1-35-10-16(26)22-12-4-14(20(30)31)24(6-12)17(27)8-34-9-18(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)=122.631 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 514.556 g/mol
• logS: -2.20512
• SlogP: -1.8834
• Reactive groups: 0

Topological Properties

• Globularity: 0.0355551
• Sterimol/B1: 2.36756
• Sterimol/B2: 3.40337
• Sterimol/B3: 4.80681
• Sterimol/B4: 12.204
• Sterimol/L: 20.0683

Surface and Volume Properties

• Accessible surface: 862.513
• Positive charged surface: 557.717
• Negative charged surface: 304.796
• Volume: 454.875
• Hydrophobic surface: 461.509
• Hydrophilic surface: 401.004

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