SIAL-ZINC05273750

MMsINC code: MMs03927175

• Type: Neutral
• Formula: C₂₂H₃₅N₅O₄S
• SMILES: S(CCC(NC(=O)C(NC(=O)CNC(=O)C(N)Cc1ccccc1)CC(C)C)C(=O)N)C
• InChI: InChI=1/C22H35N5O4S/c1-14(2)11-18(22(31)27-17(20(24)29)9-10-32-3)26-19(28)13-25-21(30)16(23)12-15-7-5-4-6-8-15/h4-8,14,16-18H,9-13,23H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28)(H,27,31)/t16-,17+,18-/m1/s1

Potential Energy
Epot(MMFF94)=121.434 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 465.619 g/mol
• logS: -4.66061
• SlogP: -0.07333
• Reactive groups: 0

Topological Properties

• Globularity: 0.0480217
• Sterimol/B1: 2.7048
• Sterimol/B2: 3.43681
• Sterimol/B3: 5.39066
• Sterimol/B4: 7.53336
• Sterimol/L: 22.2279

Surface and Volume Properties

• Accessible surface: 827.055
• Positive charged surface: 533.44
• Negative charged surface: 293.614
• Volume: 452.375
• Hydrophobic surface: 506.854
• Hydrophilic surface: 320.201

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: 0
• Oprea's lead like rule: 0