NCID-ZINC04544727

MMsINC code: MMs02391068

• Type: Neutral
• Formula: C₂₁H₃₀IN₃O₅S
• SMILES: Ic1ccc(cc1)CC(NC(=O)C(NC(=O)C(NC=O)CCSC)CC(C)C)C(O)=O
• InChI: InChI=1/C21H30IN3O5S/c1-13(2)10-17(24-19(27)16(23-12-26)8-9-31-3)20(28)25-18(21(29)30)11-14-4-6-15(22)7-5-14/h4-7,12-13,16-18H,8-11H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/t16-,17+,18+/m1/s1

Potential Energy
Epot(MMFF94)=114.945 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.457 g/mol
• logS: -5.57433
• SlogP: 1.80167
• Reactive groups: 0

Topological Properties

• Globularity: 0.187282
• Sterimol/B1: 2.06685
• Sterimol/B2: 5.62443
• Sterimol/B3: 7.90234
• Sterimol/B4: 8.42249
• Sterimol/L: 18.2962

Surface and Volume Properties

• Accessible surface: 785.124
• Positive charged surface: 445.982
• Negative charged surface: 339.141
• Volume: 447.875
• Hydrophobic surface: 517.304
• Hydrophilic surface: 267.82

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0