NIH-ZINC04004600

MMsINC code: MMs02526767

• Type: Neutral
• Formula: C₂₁H₂₉N₅O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)N1CC(N(CC1)c1cc(ccc1)C)C)c1[nH]cnc1
• InChI: InChI=1/C21H29N5O3S/c1-16-5-3-7-19(11-16)26-10-9-24(13-17(26)2)21(27)18-6-4-8-25(14-18)30(28,29)20-12-22-15-23-20/h3,5,7,11-12,15,17-18H,4,6,8-10,13-14H2,1-2H3,(H,22,23)/t17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=111.14 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.561 g/mol
• logS: -3.26108
• SlogP: 1.85612
• Reactive groups: 0

Topological Properties

• Globularity: 0.0995251
• Sterimol/B1: 2.89347
• Sterimol/B2: 5.19475
• Sterimol/B3: 5.5599
• Sterimol/B4: 5.63316
• Sterimol/L: 18.1685

Surface and Volume Properties

• Accessible surface: 679.544
• Positive charged surface: 472.446
• Negative charged surface: 207.098
• Volume: 403
• Hydrophobic surface: 527.228
• Hydrophilic surface: 152.316

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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