OTAVA-ZINC05374839

MMsINC code: MMs02594839

• Type: Ionized
• Formula: C₁₈H₁₉N₂O₄S₂-
• SMILES: S1\C(=C\c2ccccc2)\C(=O)N(CC(=O)NC(C(CC)C)C(=O)[O-])C1=S
• InChI: InChI=1/C18H20N2O4S2/c1-3-11(2)15(17(23)24)19-14(21)10-20-16(22)13(26-18(20)25)9-12-7-5-4-6-8-12/h4-9,11,15H,3,10H2,1-2H3,(H,19,21)(H,23,24)/p-1/b13-9-/t11-,15-/m0/s1

Potential Energy
Epot(MMFF94)=50.5866 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.492 g/mol
• logS: -5.91278
• SlogP: 1.1686
• Reactive groups: 0

Topological Properties

• Globularity: 0.0594953
• Sterimol/B1: 2.31332
• Sterimol/B2: 5.09621
• Sterimol/B3: 5.23816
• Sterimol/B4: 6.68368
• Sterimol/L: 18.3344

Surface and Volume Properties

• Accessible surface: 654.097
• Positive charged surface: 328.385
• Negative charged surface: 325.711
• Volume: 355
• Hydrophobic surface: 371.802
• Hydrophilic surface: 282.295

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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