NCID-ZINC05706688

MMsINC code: MMs02487426

• Type: Neutral
• Formula: C₁₈H₃₄N₄O₆S₂
• SMILES: S(SCC(N)C(=O)NC(CC(C)C)C(O)=O)CC(N)C(=O)NC(CC(C)C)C(O)=O
• InChI: InChI=1/C18H34N4O6S2/c1-9(2)5-13(17(25)26)21-15(23)11(19)7-29-30-8-12(20)16(24)22-14(18(27)28)6-10(3)4/h9-14H,5-8,19-20H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)/t11-,12-,13-,14+/m0/s1

Potential Energy
Epot(MMFF94)=107.043 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.624 g/mol
• logS: -4.5246
• SlogP: 0.2534
• Reactive groups: 1

Topological Properties

• Globularity: 0.0532902
• Sterimol/B1: 2.58363
• Sterimol/B2: 3.86241
• Sterimol/B3: 5.02471
• Sterimol/B4: 7.65374
• Sterimol/L: 21.2583

Surface and Volume Properties

• Accessible surface: 777.513
• Positive charged surface: 495.601
• Negative charged surface: 281.912
• Volume: 430.375
• Hydrophobic surface: 330.725
• Hydrophilic surface: 446.788

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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