COMGENEX-ZINC04461328

MMsINC code: MMs01140829

• Type: Neutral
• Formula: C₂₀H₂₈N₄O₄S
• SMILES: S1CC(NC12CCN(CC2)C(=O)c1cc([N+](=O)[O-])c(cc1)C)C(=O)NC(CC)C
• InChI: InChI=1/C20H28N4O4S/c1-4-14(3)21-18(25)16-12-29-20(22-16)7-9-23(10-8-20)19(26)15-6-5-13(2)17(11-15)24(27)28/h5-6,11,14,16,22H,4,7-10,12H2,1-3H3,(H,21,25)/t14-,16-/m1/s1

Potential Energy
Epot(MMFF94)=104.977 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.534 g/mol
• logS: -4.92048
• SlogP: 2.45522
• Reactive groups: 0

Topological Properties

• Globularity: 0.0619289
• Sterimol/B1: 3.23589
• Sterimol/B2: 3.38516
• Sterimol/B3: 5.65809
• Sterimol/B4: 5.84121
• Sterimol/L: 20.1313

Surface and Volume Properties

• Accessible surface: 683.215
• Positive charged surface: 410.683
• Negative charged surface: 272.532
• Volume: 390.25
• Hydrophobic surface: 462.754
• Hydrophilic surface: 220.461

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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: 1