PUBCHEM-ZINC03873035

MMsINC code: MMs03081676

• Type: Neutral
• Formula: C₁₄H₂₅N₃O₆S
• SMILES: SCC(NC(=O)CCCC(N)C(O)=O)C(=O)NC(C(C)C)C(O)=O
• InChI: InChI=1/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9+,11+/m0/s1

Potential Energy
Epot(MMFF94)=80.0296 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 363.435 g/mol
• logS: -1.62339
• SlogP: -0.7914
• Reactive groups: 1

Topological Properties

• Globularity: 0.048589
• Sterimol/B1: 2.11669
• Sterimol/B2: 3.43922
• Sterimol/B3: 4.6539
• Sterimol/B4: 7.21807
• Sterimol/L: 19.3407

Surface and Volume Properties

• Accessible surface: 630.972
• Positive charged surface: 423.665
• Negative charged surface: 207.307
• Volume: 327.375
• Hydrophobic surface: 279.231
• Hydrophilic surface: 351.741

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 0