NCID-ZINC06041532

MMsINC code: MMs02519740

• Type: Neutral
• Formula: C₂₃H₃₂N₄O₇S
• SMILES: S(CC1c2c(NC1=O)cccc2)CC(NC(=O)CCC(N)C(OCC)=O)C(=O)NCC(OCC)=O
• InChI: InChI=1/C23H32N4O7S/c1-3-33-20(29)11-25-22(31)18(26-19(28)10-9-16(24)23(32)34-4-2)13-35-12-15-14-7-5-6-8-17(14)27-21(15)30/h5-8,15-16,18H,3-4,9-13,24H2,1-2H3,(H,25,31)(H,26,28)(H,27,30)/t15-,16+,18-/m1/s1

Potential Energy
Epot(MMFF94)=101.514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.596 g/mol
• logS: -4.22823
• SlogP: 0.2902
• Reactive groups: 1

Topological Properties

• Globularity: 0.0455558
• Sterimol/B1: 2.13782
• Sterimol/B2: 4.00388
• Sterimol/B3: 4.42639
• Sterimol/B4: 14.9648
• Sterimol/L: 22.7482

Surface and Volume Properties

• Accessible surface: 897.284
• Positive charged surface: 613.16
• Negative charged surface: 284.123
• Volume: 468.875
• Hydrophobic surface: 559.278
• Hydrophilic surface: 338.006

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 2
• Oprea's lead like rule: 0