SIAL-ZINC04535990

MMsINC code: MMs03919326

• Type: Ionized
• Formula: C₂₂H₃₀N₅O₈S-
• 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)/p-1/t15-,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=48.5745 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.575 g/mol
• logS: -3.36602
• SlogP: -3.09643
• Reactive groups: 0

Topological Properties

• Globularity: 0.173774
• Sterimol/B1: 4.36591
• Sterimol/B2: 4.93475
• Sterimol/B3: 7.07895
• Sterimol/B4: 9.83456
• Sterimol/L: 19.1031

Surface and Volume Properties

• Accessible surface: 821.711
• Positive charged surface: 489.014
• Negative charged surface: 332.697
• Volume: 469.375
• Hydrophobic surface: 428.449
• Hydrophilic surface: 393.262

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 2
• 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