NIH-ZINC05075024

MMsINC code: MMs02536560

• Type: Neutral
• Formula: C₂₁H₂₄N₅O₄S-
• SMILES: S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)CN(Cc1nc(O)c2c(n1)cccc2)CC
• InChI: InChI=1/C21H25N5O4S/c1-2-26(13-19-24-18-6-4-3-5-17(18)21(28)25-19)14-20(27)23-12-11-15-7-9-16(10-8-15)31(22,29)30/h3-10H,2,11-14H2,1H3,(H4,22,23,24,25,27,28,29,30)/p-1

Potential Energy
Epot(MMFF94)=72.3132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.52 g/mol
• logS: -4.36715
• SlogP: 1.75417
• Reactive groups: 0

Topological Properties

• Globularity: 0.0510036
• Sterimol/B1: 2.18903
• Sterimol/B2: 2.86675
• Sterimol/B3: 5.48864
• Sterimol/B4: 9.35335
• Sterimol/L: 21.6072

Surface and Volume Properties

• Accessible surface: 756.418
• Positive charged surface: 426.714
• Negative charged surface: 324.584
• Volume: 404.875
• Hydrophobic surface: 497.559
• Hydrophilic surface: 258.859

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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