NCID-ZINC04995221

MMsINC code: MMs02426028

• Type: Neutral
• Formula: C₁₄H₂₁N₃O₆S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)CCCC(N)C(O)=O
• InChI: InChI=1/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t6-,8+,9+,11+/m0/s1

Potential Energy
Epot(MMFF94)=148.564 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 359.403 g/mol
• logS: -1.6229
• SlogP: -0.7997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0738944
• Sterimol/B1: 3.05389
• Sterimol/B2: 4.18135
• Sterimol/B3: 4.2964
• Sterimol/B4: 5.76557
• Sterimol/L: 15.7821

Surface and Volume Properties

• Accessible surface: 563.783
• Positive charged surface: 324.088
• Negative charged surface: 202.616
• Volume: 307.5
• Hydrophobic surface: 211.507
• Hydrophilic surface: 352.276

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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