NIH-ZINC04115446

MMsINC code: MMs02532448

• Type: Neutral
• Formula: C₂₅H₃₁N₃O₄S
• SMILES: S(=O)(=O)(NC(C(C)C)C(=O)NC1CCCc2c1cccc2)c1cc2CCN(c2cc1)C(=O)C
• InChI: InChI=1/C25H31N3O4S/c1-16(2)24(25(30)26-22-10-6-8-18-7-4-5-9-21(18)22)27-33(31,32)20-11-12-23-19(15-20)13-14-28(23)17(3)29/h4-5,7,9,11-12,15-16,22,24,27H,6,8,10,13-14H2,1-3H3,(H,26,30)/t22-,24+/m1/s1

Potential Energy
Epot(MMFF94)=81.4681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 469.606 g/mol
• logS: -5.08227
• SlogP: 3.18774
• Reactive groups: 0

Topological Properties

• Globularity: 0.129244
• Sterimol/B1: 3.00475
• Sterimol/B2: 3.42266
• Sterimol/B3: 5.271
• Sterimol/B4: 10.3798
• Sterimol/L: 16.0664

Surface and Volume Properties

• Accessible surface: 666.337
• Positive charged surface: 411.778
• Negative charged surface: 254.56
• Volume: 441.875
• Hydrophobic surface: 516.089
• Hydrophilic surface: 150.248

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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