ENAMINE-ZINC02651215

MMsINC code: MMs01275535

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₅S₃
• SMILES: s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)C1N(S(=O)(=O)CC)Cc2c(C1)cccc2
• InChI: InChI=1/C20H21N3O5S3/c1-3-31(27,28)23-12-14-7-5-4-6-13(14)10-17(23)19(24)22-20-21-16-9-8-15(30(2,25)26)11-18(16)29-20/h4-9,11,17H,3,10,12H2,1-2H3,(H,21,22,24)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=95.2691 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 479.602 g/mol
• logS: -5.17753
• SlogP: 2.68127
• Reactive groups: 0

Topological Properties

• Globularity: 0.0383304
• Sterimol/B1: 2.11058
• Sterimol/B2: 3.06546
• Sterimol/B3: 4.69129
• Sterimol/B4: 8.59074
• Sterimol/L: 20.6938

Surface and Volume Properties

• Accessible surface: 684.507
• Positive charged surface: 355.858
• Negative charged surface: 328.649
• Volume: 397.875
• Hydrophobic surface: 506.488
• Hydrophilic surface: 178.019

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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