CHEMBRIDGE-ZINC02983208

MMsINC code: MMs00744978

• Type: Ionized
• Formula: C₂₁H₂₃N₂O₄S-
• SMILES: S(CCC(NC(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)C(=O)[O-])C
• InChI: InChI=1/C21H24N2O4S/c1-28-13-12-17(21(26)27)22-20(25)18(14-15-8-4-2-5-9-15)23-19(24)16-10-6-3-7-11-16/h2-11,17-18H,12-14H2,1H3,(H,22,25)(H,23,24)(H,26,27)/p-1/t17-,18-/m1/s1

Potential Energy
Epot(MMFF94)=80.6544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.491 g/mol
• logS: -4.98289
• SlogP: 1.01547
• Reactive groups: 0

Topological Properties

• Globularity: 0.068232
• Sterimol/B1: 2.57419
• Sterimol/B2: 4.21077
• Sterimol/B3: 4.38145
• Sterimol/B4: 9.45494
• Sterimol/L: 14.6884

Surface and Volume Properties

• Accessible surface: 676.009
• Positive charged surface: 358.015
• Negative charged surface: 317.994
• Volume: 382.625
• Hydrophobic surface: 506.525
• Hydrophilic surface: 169.484

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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