IFLAB-ZINC01784729

MMsINC code: MMs01985947

• Type: Ionized
• Formula: C₂₀H₂₀N₃O₄S-
• SMILES: s1c2N=CN(C(CC)C(=O)[O-])C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
• InChI: InChI=1/C20H21N3O4S/c1-5-14(20(26)27)23-9-21-18-15(19(23)25)12(4)16(28-18)17(24)22-13-7-6-10(2)8-11(13)3/h6-9,14H,5H2,1-4H3,(H,22,24)(H,26,27)/p-1/t14-/m0/s1

Potential Energy
Epot(MMFF94)=46.8947 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.463 g/mol
• logS: -5.64979
• SlogP: 2.56976
• Reactive groups: 0

Topological Properties

• Globularity: 0.0322191
• Sterimol/B1: 2.27786
• Sterimol/B2: 4.20532
• Sterimol/B3: 5.37935
• Sterimol/B4: 6.41211
• Sterimol/L: 19.5196

Surface and Volume Properties

• Accessible surface: 651.092
• Positive charged surface: 351.5
• Negative charged surface: 299.592
• Volume: 364
• Hydrophobic surface: 470.619
• Hydrophilic surface: 180.473

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1