PUBCHEM-ZINC04534315

MMsINC code: MMs03130986

• Type: Neutral
• Formula: C₁₄H₂₅N₃O₆S
• SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CCCC
• InChI: InChI=1/C14H25N3O6S/c1-2-3-6-24-8-10(13(21)16-7-12(19)20)17-11(18)5-4-9(15)14(22)23/h9-10H,2-8,15H2,1H3,(H,16,21)(H,17,18)(H,19,20)(H,22,23)/t9-,10-/m0/s1

Potential Energy
Epot(MMFF94)=56.5116 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.435 g/mol
• logS: -1.73849
• SlogP: -0.6026
• Reactive groups: 0

Topological Properties

• Globularity: 0.0529357
• Sterimol/B1: 2.26349
• Sterimol/B2: 3.35414
• Sterimol/B3: 3.77135
• Sterimol/B4: 13.051
• Sterimol/L: 17.8618

Surface and Volume Properties

• Accessible surface: 678.825
• Positive charged surface: 458.204
• Negative charged surface: 220.62
• Volume: 331
• Hydrophobic surface: 302.377
• Hydrophilic surface: 376.448

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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