NIH-ZINC04034423

MMsINC code: MMs02527322

• Type: Neutral
• Formula: C₂₅H₃₄N₄O₄S
• SMILES: S(=O)(=O)(NC(C(=O)NCCN(CCC)CCC)c1ccccc1)c1cc2CCC(=O)Nc2cc1
• InChI: InChI=1/C25H34N4O4S/c1-3-15-29(16-4-2)17-14-26-25(31)24(19-8-6-5-7-9-19)28-34(32,33)21-11-12-22-20(18-21)10-13-23(30)27-22/h5-9,11-12,18,24,28H,3-4,10,13-17H2,1-2H3,(H,26,31)(H,27,30)/t24-/m1/s1

Potential Energy
Epot(MMFF94)=57.624 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.637 g/mol
• logS: -4.38706
• SlogP: 2.92457
• Reactive groups: 0

Topological Properties

• Globularity: 0.101368
• Sterimol/B1: 2.3169
• Sterimol/B2: 3.59944
• Sterimol/B3: 7.16933
• Sterimol/B4: 8.08394
• Sterimol/L: 19.156

Surface and Volume Properties

• Accessible surface: 782.999
• Positive charged surface: 511.17
• Negative charged surface: 271.828
• Volume: 467.75
• Hydrophobic surface: 551.488
• Hydrophilic surface: 231.511

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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