PUBCHEM-ZINC04097195

MMsINC code: MMs03090340

• Type: Neutral
• Formula: C₁₄H₁₉N₃O₆S
• SMILES: S1C2N(C(=O)C2NC(=O)CCCC(N)C(O)=O)C(C(O)=O)=C(C1)C
• InChI: InChI=1/C14H19N3O6S/c1-6-5-24-12-9(11(19)17(12)10(6)14(22)23)16-8(18)4-2-3-7(15)13(20)21/h7,9,12H,2-5,15H2,1H3,(H,16,18)(H,20,21)(H,22,23)/t7-,9-,12-/m1/s1

Potential Energy
Epot(MMFF94)=90.7629 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.387 g/mol
• logS: -1.5568
• SlogP: -0.6729
• Reactive groups: 0

Topological Properties

• Globularity: 0.0579474
• Sterimol/B1: 2.5184
• Sterimol/B2: 3.28921
• Sterimol/B3: 5.17983
• Sterimol/B4: 5.58238
• Sterimol/L: 17.6955

Surface and Volume Properties

• Accessible surface: 592.336
• Positive charged surface: 356.863
• Negative charged surface: 200.322
• Volume: 304.75
• Hydrophobic surface: 243.434
• Hydrophilic surface: 348.902

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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: 1