PUBCHEM-ZINC05498082

MMsINC code: MMs03287321

• Type: Neutral
• Formula: C₁₄H₂₃N₃O₄S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N)(CC)CC
• InChI: InChI=1/C14H23N3O4S/c1-5-14(15,6-2)12(21)16-7-9(18)17-8(11(19)20)13(3,4)22-10(7)17/h7-8,10H,5-6,15H2,1-4H3,(H,16,21)(H,19,20)/t7-,8+,10-/m1/s1

Potential Energy
Epot(MMFF94)=131.144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 329.421 g/mol
• logS: -2.39956
• SlogP: 0.1356
• Reactive groups: 0

Topological Properties

• Globularity: 0.138152
• Sterimol/B1: 2.85211
• Sterimol/B2: 2.89097
• Sterimol/B3: 5.46357
• Sterimol/B4: 5.9142
• Sterimol/L: 14.2497

Surface and Volume Properties

• Accessible surface: 534.392
• Positive charged surface: 290.675
• Negative charged surface: 209.762
• Volume: 300.125
• Hydrophobic surface: 254.827
• Hydrophilic surface: 279.565

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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