OTAVA-ZINC05552891

MMsINC code: MMs02601173

• Type: Ionized
• Formula: C₂₀H₂₃N₂O₄S₂-
• SMILES: S1\C(=C/c2ccc(cc2)C)\C(=O)N(CCC(=O)NC(CCCC)C(=O)[O-])C1=S
• InChI: InChI=1/C20H24N2O4S2/c1-3-4-5-15(19(25)26)21-17(23)10-11-22-18(24)16(28-20(22)27)12-14-8-6-13(2)7-9-14/h6-9,12,15H,3-5,10-11H2,1-2H3,(H,21,23)(H,25,26)/p-1/b16-12+/t15-/m1/s1

Potential Energy
Epot(MMFF94)=39.7391 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.546 g/mol
• logS: -6.58207
• SlogP: 2.01122
• Reactive groups: 0

Topological Properties

• Globularity: 0.0295921
• Sterimol/B1: 2.74514
• Sterimol/B2: 4.10882
• Sterimol/B3: 5.7385
• Sterimol/B4: 7.39207
• Sterimol/L: 19.5768

Surface and Volume Properties

• Accessible surface: 720.29
• Positive charged surface: 390.055
• Negative charged surface: 330.235
• Volume: 391
• Hydrophobic surface: 446.871
• Hydrophilic surface: 273.419

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