ENAMINE-ZINC03578613

MMsINC code: MMs01516527

• Type: Neutral
• Formula: C₂₁H₂₂N₄O₄S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)N\N=C/1\c2c(NC\1=O)cccc2)c1ccc(cc1)C
• InChI: InChI=1/C21H22N4O4S/c1-14-8-10-16(11-9-14)30(28,29)25-12-4-5-15(13-25)20(26)24-23-19-17-6-2-3-7-18(17)22-21(19)27/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,24,26)(H,22,23,27)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=90.3111 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 426.497 g/mol
• logS: -4.91066
• SlogP: 1.86832
• Reactive groups: 0

Topological Properties

• Globularity: 0.0254157
• Sterimol/B1: 2.40503
• Sterimol/B2: 2.83244
• Sterimol/B3: 5.21782
• Sterimol/B4: 7.59315
• Sterimol/L: 21.3138

Surface and Volume Properties

• Accessible surface: 696.505
• Positive charged surface: 402.354
• Negative charged surface: 294.151
• Volume: 382.875
• Hydrophobic surface: 510.269
• Hydrophilic surface: 186.236

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1