SIAL-ZINC04535990

MMsINC code: MMs03919325

• Type: Neutral
• Formula: C₂₂H₃₁N₅O₈S
• SMILES: S(CCC(NC(=O)C(NC(=O)C(NC(=O)C)CC(O)=O)Cc1ccc(O)cc1)C(=O)NCC(=O)N)C
• InChI: InChI=1/C22H31N5O8S/c1-12(28)25-17(10-19(31)32)22(35)27-16(9-13-3-5-14(29)6-4-13)21(34)26-15(7-8-36-2)20(33)24-11-18(23)30/h3-6,15-17,29H,7-11H2,1-2H3,(H2,23,30)(H,24,33)(H,25,28)(H,26,34)(H,27,35)(H,31,32)/t15-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=112.069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 525.583 g/mol
• logS: -3.10557
• SlogP: -1.76173
• Reactive groups: 0

Topological Properties

• Globularity: 0.187224
• Sterimol/B1: 2.24032
• Sterimol/B2: 4.79415
• Sterimol/B3: 7.81523
• Sterimol/B4: 10.9913
• Sterimol/L: 18.3051

Surface and Volume Properties

• Accessible surface: 819.539
• Positive charged surface: 512.288
• Negative charged surface: 307.251
• Volume: 466.875
• Hydrophobic surface: 417.867
• Hydrophilic surface: 401.672

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0