OTAVA-ZINC05374836

MMsINC code: MMs02594835

• Type: Ionized
• Formula: C₁₈H₁₉N₂O₄S₂-
• SMILES: S1\C(=C\c2ccccc2)\C(=O)N(CC(=O)NC(CC(C)C)C(=O)[O-])C1=S
• InChI: InChI=1/C18H20N2O4S2/c1-11(2)8-13(17(23)24)19-15(21)10-20-16(22)14(26-18(20)25)9-12-6-4-3-5-7-12/h3-7,9,11,13H,8,10H2,1-2H3,(H,19,21)(H,23,24)/p-1/b14-9-/t13-/m1/s1

Potential Energy
Epot(MMFF94)=51.185 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.492 g/mol
• logS: -6.22623
• SlogP: 1.1686
• Reactive groups: 0

Topological Properties

• Globularity: 0.0626066
• Sterimol/B1: 2.89354
• Sterimol/B2: 3.27148
• Sterimol/B3: 4.93309
• Sterimol/B4: 8.13721
• Sterimol/L: 18.2045

Surface and Volume Properties

• Accessible surface: 651.386
• Positive charged surface: 331.578
• Negative charged surface: 319.808
• Volume: 355.75
• Hydrophobic surface: 371.355
• Hydrophilic surface: 280.031

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