NCID-ZINC03874924

MMsINC code: MMs02381712

• Type: Neutral
• Formula: C₁₆H₂₉N₃O₆S
• SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CCCCCC
• InChI: InChI=1/C16H29N3O6S/c1-2-3-4-5-8-26-10-12(15(23)18-9-14(21)22)19-13(20)7-6-11(17)16(24)25/h11-12H,2-10,17H2,1H3,(H,18,23)(H,19,20)(H,21,22)(H,24,25)/t11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=52.7563 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.489 g/mol
• logS: -2.76893
• SlogP: 0.1776
• Reactive groups: 0

Topological Properties

• Globularity: 0.0268625
• Sterimol/B1: 2.7136
• Sterimol/B2: 3.274
• Sterimol/B3: 4.3569
• Sterimol/B4: 11.7699
• Sterimol/L: 20.7203

Surface and Volume Properties

• Accessible surface: 739.617
• Positive charged surface: 519.777
• Negative charged surface: 219.84
• Volume: 368.75
• Hydrophobic surface: 369.021
• Hydrophilic surface: 370.596

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0