NCID-ZINC06002227

MMsINC code: MMs02514413

• Type: Neutral
• Formula: C₂₂H₃₁N₅O₁₁S
• SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)c1cc(cc(O)c1O)CC(NC(=O)CCN)C(O)=O
• InChI: InChI=1/C22H31N5O11S/c23-4-3-17(30)26-12(22(37)38)5-10-6-14(28)19(33)15(7-10)39-9-13(20(34)25-8-18(31)32)27-16(29)2-1-11(24)21(35)36/h6-7,11-13,28,33H,1-5,8-9,23-24H2,(H,25,34)(H,26,30)(H,27,29)(H,31,32)(H,35,36)(H,37,38)/t11-,12+,13+/m0/s1

Potential Energy
Epot(MMFF94)=107.43 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 573.58 g/mol
• logS: -1.57097
• SlogP: -2.47173
• Reactive groups: 0

Topological Properties

• Globularity: 0.0924
• Sterimol/B1: 3.78075
• Sterimol/B2: 4.41118
• Sterimol/B3: 5.15822
• Sterimol/B4: 11.6427
• Sterimol/L: 20.3928

Surface and Volume Properties

• Accessible surface: 860.234
• Positive charged surface: 571.833
• Negative charged surface: 288.401
• Volume: 488.375
• Hydrophobic surface: 281.077
• Hydrophilic surface: 579.157

Pharmacophoric Properties

• Hydrogen bond donors: 13
• Hydrogen bond acceptors: 13
• 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