IBS-ZINC04090618

MMsINC code: MMs01880603

• Type: Neutral
• Formula: C₁₉H₂₆N₄O₅S
• SMILES: S(CCC(NC(=O)C(NC(=O)N1CC(=O)Nc2c1cccc2)C(C)C)C(O)=O)C
• InChI: InChI=1/C19H26N4O5S/c1-11(2)16(17(25)21-13(18(26)27)8-9-29-3)22-19(28)23-10-15(24)20-12-6-4-5-7-14(12)23/h4-7,11,13,16H,8-10H2,1-3H3,(H,20,24)(H,21,25)(H,22,28)(H,26,27)/t13-,16-/m0/s1

Potential Energy
Epot(MMFF94)=95.5232 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.506 g/mol
• logS: -3.76594
• SlogP: 1.5018
• Reactive groups: 0

Topological Properties

• Globularity: 0.141946
• Sterimol/B1: 2.31284
• Sterimol/B2: 3.86371
• Sterimol/B3: 7.41302
• Sterimol/B4: 8.28733
• Sterimol/L: 17.6343

Surface and Volume Properties

• Accessible surface: 682.858
• Positive charged surface: 415.146
• Negative charged surface: 267.712
• Volume: 385.125
• Hydrophobic surface: 408.098
• Hydrophilic surface: 274.76

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