OTAVA-ZINC05374835

MMsINC code: MMs02594833

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=51.0507 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: 0.0731019
• Sterimol/B1: 2.6649
• Sterimol/B2: 4.26848
• Sterimol/B3: 5.48661
• Sterimol/B4: 7.01656
• Sterimol/L: 17.8032

Surface and Volume Properties

• Accessible surface: 644.092
• Positive charged surface: 328.021
• Negative charged surface: 316.071
• Volume: 356.75
• Hydrophobic surface: 366.139
• Hydrophilic surface: 277.953

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