NCID-ZINC05706687

MMsINC code: MMs02487424

• 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)=106.017 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: 0.0368394
• Sterimol/B1: 2.5577
• Sterimol/B2: 3.08373
• Sterimol/B3: 4.99315
• Sterimol/B4: 6.70191
• Sterimol/L: 22.3885

Surface and Volume Properties

• Accessible surface: 769.367
• Positive charged surface: 495.966
• Negative charged surface: 273.401
• Volume: 428.125
• Hydrophobic surface: 332.463
• Hydrophilic surface: 436.904

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