IBS-ZINC02128709

MMsINC code: MMs01792089

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₅S
• SMILES: S(CCC(NC(=O)C(N1C(=O)c2c(NC1=O)cccc2)C(CC)C)C(O)=O)C
• InChI: InChI=1/C19H25N3O5S/c1-4-11(2)15(16(23)20-14(18(25)26)9-10-28-3)22-17(24)12-7-5-6-8-13(12)21-19(22)27/h5-8,11,14-15H,4,9-10H2,1-3H3,(H,20,23)(H,21,27)(H,25,26)/t11-,14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=91.3508 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.491 g/mol
• logS: -4.43994
• SlogP: 2.4115
• Reactive groups: 0

Topological Properties

• Globularity: 0.183689
• Sterimol/B1: 2.61172
• Sterimol/B2: 3.18869
• Sterimol/B3: 6.77203
• Sterimol/B4: 7.34154
• Sterimol/L: 16.4252

Surface and Volume Properties

• Accessible surface: 648.601
• Positive charged surface: 383.479
• Negative charged surface: 265.121
• Volume: 369
• Hydrophobic surface: 418.173
• Hydrophilic surface: 230.428

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 1