IBS-ZINC04089444

MMsINC code: MMs01880084

• Type: Neutral
• Formula: C₁₉H₃₅N₃O₄S
• SMILES: S(CCC(NC(=O)C1CCC(CC1)CNC(=O)C(N)CC(C)C)C(O)=O)C
• InChI: InChI=1/C19H35N3O4S/c1-12(2)10-15(20)18(24)21-11-13-4-6-14(7-5-13)17(23)22-16(19(25)26)8-9-27-3/h12-16H,4-11,20H2,1-3H3,(H,21,24)(H,22,23)(H,25,26)/t13-,14-,15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=59.3578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.572 g/mol
• logS: -3.16468
• SlogP: 1.6049
• Reactive groups: 0

Topological Properties

• Globularity: 0.0703257
• Sterimol/B1: 2.80363
• Sterimol/B2: 4.20027
• Sterimol/B3: 6.02054
• Sterimol/B4: 6.48311
• Sterimol/L: 20.6285

Surface and Volume Properties

• Accessible surface: 738.147
• Positive charged surface: 519.469
• Negative charged surface: 218.677
• Volume: 398
• Hydrophobic surface: 461.915
• Hydrophilic surface: 276.232

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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: 1