ANALYTICONDISCOVERY-ZINC03839147

MMsINC code: MMs00026413

• Type: Neutral
• Formula: C₂₁H₃₁N₅O₄S
• SMILES: S(CC(=O)N1CCC(NC(=O)NC(C)C)C1C(=O)NC(Cc1ccccc1)C(=O)N)C
• InChI: InChI=1/C21H31N5O4S/c1-13(2)23-21(30)25-15-9-10-26(17(27)12-31-3)18(15)20(29)24-16(19(22)28)11-14-7-5-4-6-8-14/h4-8,13,15-16,18H,9-12H2,1-3H3,(H2,22,28)(H,24,29)(H2,23,25,30)/t15-,16+,18-/m0/s1

Potential Energy
Epot(MMFF94)=78.5962 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 449.576 g/mol
• logS: -3.94832
• SlogP: 0.23927
• Reactive groups: 1

Topological Properties

• Globularity: 0.100015
• Sterimol/B1: 2.38687
• Sterimol/B2: 3.94597
• Sterimol/B3: 6.13341
• Sterimol/B4: 9.0973
• Sterimol/L: 18.3942

Surface and Volume Properties

• Accessible surface: 711.734
• Positive charged surface: 456.353
• Negative charged surface: 255.382
• Volume: 426.875
• Hydrophobic surface: 461.014
• Hydrophilic surface: 250.72

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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