ANALYTICONDISCOVERY-ZINC04221721

MMsINC code: MMs00030090

• Type: Neutral
• Formula: C₁₉H₂₉N₅O₅S
• SMILES: s1cc(nc1C)C(=O)N1CCC(NC(=O)CO)CC1C(=O)NC(CC(C)C)C(=O)N
• InChI: InChI=1/C19H29N5O5S/c1-10(2)6-13(17(20)27)23-18(28)15-7-12(22-16(26)8-25)4-5-24(15)19(29)14-9-30-11(3)21-14/h9-10,12-13,15,25H,4-8H2,1-3H3,(H2,20,27)(H,22,26)(H,23,28)/t12-,13+,15-/m0/s1

Potential Energy
Epot(MMFF94)=159.745 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 439.537 g/mol
• logS: -2.97282
• SlogP: -0.45058
• Reactive groups: 0

Topological Properties

• Globularity: 0.094363
• Sterimol/B1: 2.76588
• Sterimol/B2: 4.03031
• Sterimol/B3: 4.73463
• Sterimol/B4: 10.4718
• Sterimol/L: 16.2695

Surface and Volume Properties

• Accessible surface: 705.162
• Positive charged surface: 467.461
• Negative charged surface: 237.701
• Volume: 396
• Hydrophobic surface: 458.253
• Hydrophilic surface: 246.909

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: 1