AURORAFEINCHEMIE-ZINC04086243

MMsINC code: MMs00468212

• Type: Neutral
• Formula: C₂₁H₂₉N₃O₄S
• SMILES: S1C2N(C(C(=O)NC(C(C)C)C(=O)NC(CO)C)C1(C)C)C(=O)c1c2cccc1
• InChI: InChI=1/C21H29N3O4S/c1-11(2)15(17(26)22-12(3)10-25)23-18(27)16-21(4,5)29-20-14-9-7-6-8-13(14)19(28)24(16)20/h6-9,11-12,15-16,20,25H,10H2,1-5H3,(H,22,26)(H,23,27)/t12-,15-,16+,20-/m0/s1

Potential Energy
Epot(MMFF94)=122.138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.546 g/mol
• logS: -4.42385
• SlogP: 1.7683
• Reactive groups: 0

Topological Properties

• Globularity: 0.0933568
• Sterimol/B1: 2.56535
• Sterimol/B2: 3.78259
• Sterimol/B3: 4.50258
• Sterimol/B4: 8.1566
• Sterimol/L: 18.9492

Surface and Volume Properties

• Accessible surface: 673.819
• Positive charged surface: 425.895
• Negative charged surface: 247.923
• Volume: 395.875
• Hydrophobic surface: 443.394
• Hydrophilic surface: 230.425

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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