ANALYTICONDISCOVERY-ZINC04151729

MMsINC code: MMs00029505

• Type: Neutral
• Formula: C₁₉H₃₁N₃O₇S
• SMILES: S(CC(=O)NC1CC(N(CC1)C(=O)CCC(O)=O)C(=O)NC(C(C)C)C(OC)=O)C
• InChI: InChI=1/C19H31N3O7S/c1-11(2)17(19(28)29-3)21-18(27)13-9-12(20-14(23)10-30-4)7-8-22(13)15(24)5-6-16(25)26/h11-13,17H,5-10H2,1-4H3,(H,20,23)(H,21,27)(H,25,26)/t12-,13-,17+/m0/s1

Potential Energy
Epot(MMFF94)=114.976 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.537 g/mol
• logS: -2.44512
• SlogP: 0.0038
• Reactive groups: 0

Topological Properties

• Globularity: 0.176026
• Sterimol/B1: 2.13791
• Sterimol/B2: 2.97675
• Sterimol/B3: 7.17678
• Sterimol/B4: 11.0951
• Sterimol/L: 18.2004

Surface and Volume Properties

• Accessible surface: 740.529
• Positive charged surface: 516.434
• Negative charged surface: 224.094
• Volume: 405.875
• Hydrophobic surface: 471.685
• Hydrophilic surface: 268.844

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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