OTAVA-ZINC05551942

MMsINC code: MMs02600746

• Type: Ionized
• Formula: C₁₆H₁₅N₂O₅S₂-
• SMILES: S1\C(=C\c2cc([N+](=O)[O-])ccc2)\C(=O)N(C(CCCC)C(=O)[O-])C1=S
• InChI: InChI=1/C16H16N2O5S2/c1-2-3-7-12(15(20)21)17-14(19)13(25-16(17)24)9-10-5-4-6-11(8-10)18(22)23/h4-6,8-9,12H,2-3,7H2,1H3,(H,20,21)/p-1/b13-9-/t12-/m1/s1

Potential Energy
Epot(MMFF94)=55.745 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.437 g/mol
• logS: -6.84389
• SlogP: 2.1047
• Reactive groups: 0

Topological Properties

• Globularity: 0.0641012
• Sterimol/B1: 2.1884
• Sterimol/B2: 3.2744
• Sterimol/B3: 5.80059
• Sterimol/B4: 8.9327
• Sterimol/L: 15.4398

Surface and Volume Properties

• Accessible surface: 603.203
• Positive charged surface: 261.365
• Negative charged surface: 341.838
• Volume: 324.375
• Hydrophobic surface: 309.061
• Hydrophilic surface: 294.142

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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