NCID-ZINC04972981

MMsINC code: MMs02421862

• Type: Ionized
• Formula: C₃₀H₃₅N₆O₇S-
• SMILES: S(Cc1ccccc1)CC(NC(=O)C(NC(=O)C(NC(=O)c1nc2c(nc1)cccc2)CO)C)C(=O)NC(C(C)C)C(=O)[O-]
• InChI: InChI=1/C30H36N6O7S/c1-17(2)25(30(42)43)36-29(41)24(16-44-15-19-9-5-4-6-10-19)35-26(38)18(3)32-28(40)23(14-37)34-27(39)22-13-31-20-11-7-8-12-21(20)33-22/h4-13,17-18,23-25,37H,14-16H2,1-3H3,(H,32,40)(H,34,39)(H,35,38)(H,36,41)(H,42,43)/p-1/t18-,23-,24+,25+/m1/s1

Potential Energy
Epot(MMFF94)=147.375 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 623.711 g/mol
• logS: -5.37233
• SlogP: -0.1995
• Reactive groups: 0

Topological Properties

• Globularity: 0.052004
• Sterimol/B1: 3.37468
• Sterimol/B2: 4.04023
• Sterimol/B3: 5.05979
• Sterimol/B4: 14.5383
• Sterimol/L: 22.4768

Surface and Volume Properties

• Accessible surface: 1004.22
• Positive charged surface: 594.283
• Negative charged surface: 409.939
• Volume: 577.375
• Hydrophobic surface: 652.558
• Hydrophilic surface: 351.662

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0