SIAL-ZINC04507574

MMsINC code: MMs03916205

• Type: Neutral
• Formula: C₁₄H₂₆N₄O₆S
• SMILES: SCC(NC(=O)C(NC(=O)C(N)C(C)C)C(O)C)C(=O)NCC(O)=O
• InChI: InChI=1/C14H26N4O6S/c1-6(2)10(15)13(23)18-11(7(3)19)14(24)17-8(5-25)12(22)16-4-9(20)21/h6-8,10-11,19,25H,4-5,15H2,1-3H3,(H,16,22)(H,17,24)(H,18,23)(H,20,21)/t7-,8+,10-,11+/m1/s1

Potential Energy
Epot(MMFF94)=112.529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.45 g/mol
• logS: -1.63933
• SlogP: -2.5493
• Reactive groups: 1

Topological Properties

• Globularity: 0.0487394
• Sterimol/B1: 3.29643
• Sterimol/B2: 3.83879
• Sterimol/B3: 4.0297
• Sterimol/B4: 6.54104
• Sterimol/L: 19.3359

Surface and Volume Properties

• Accessible surface: 631.001
• Positive charged surface: 422.726
• Negative charged surface: 208.274
• Volume: 336.625
• Hydrophobic surface: 270.624
• Hydrophilic surface: 360.377

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 1
• Oprea's lead like rule: 0