NIH-ZINC06551001

MMsINC code: MMs02540228

• Type: Neutral
• Formula: C₂₅H₃₇N₃O₄S
• SMILES: S(=O)(CC(=O)N(C(C(=O)NC1CCCCC1)C)C1CCCC1)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1/C25H37N3O4S/c1-18-12-14-21(15-13-18)26-23(29)16-33(32)17-24(30)28(22-10-6-7-11-22)19(2)25(31)27-20-8-4-3-5-9-20/h12-15,19-20,22H,3-11,16-17H2,1-2H3,(H,26,29)(H,27,31)/t19-,33+/m0/s1

Potential Energy
Epot(MMFF94)=180.876 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 475.654 g/mol
• logS: -5.31496
• SlogP: 3.29082
• Reactive groups: 0

Topological Properties

• Globularity: 0.037418
• Sterimol/B1: 2.80715
• Sterimol/B2: 3.86315
• Sterimol/B3: 4.94271
• Sterimol/B4: 6.51066
• Sterimol/L: 24.5814

Surface and Volume Properties

• Accessible surface: 784.938
• Positive charged surface: 536.307
• Negative charged surface: 248.63
• Volume: 459.75
• Hydrophobic surface: 654.973
• Hydrophilic surface: 129.965

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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