BACHEM-ZINC04899898

MMsINC code: MMs00485469

• Type: Neutral
• Formula: C₁₈H₂₆N₄O₅S
• SMILES: S(CCC(NC=O)C(=O)NC(CC(C)C)C(=O)Nc1ccc([N+](=O)[O-])cc1)C
• InChI: InChI=1/C18H26N4O5S/c1-12(2)10-16(21-17(24)15(19-11-23)8-9-28-3)18(25)20-13-4-6-14(7-5-13)22(26)27/h4-7,11-12,15-16H,8-10H2,1-3H3,(H,19,23)(H,20,25)(H,21,24)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=129.575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.495 g/mol
• logS: -5.37169
• SlogP: 1.9319
• Reactive groups: 0

Topological Properties

• Globularity: 0.0471841
• Sterimol/B1: 2.21431
• Sterimol/B2: 2.52517
• Sterimol/B3: 5.04664
• Sterimol/B4: 11.1437
• Sterimol/L: 18.8398

Surface and Volume Properties

• Accessible surface: 693.407
• Positive charged surface: 410.044
• Negative charged surface: 283.363
• Volume: 376.625
• Hydrophobic surface: 423.913
• Hydrophilic surface: 269.494

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• 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: 0