ENAMINE-ZINC03214571

MMsINC code: MMs01309003

• Type: Ionized
• Formula: C₁₈H₁₅N₂O₆S₄-
• SMILES: S1\C(=C\c2oc(cc2)-c2ccc(S(=O)([O-])=[NH])cc2)\C(=O)N(C2CCS(=O)(=O)C2)C1=S
• InChI: InChI=1/C18H15N2O6S4/c19-30(24,25)14-4-1-11(2-5-14)15-6-3-13(26-15)9-16-17(21)20(18(27)28-16)12-7-8-29(22,23)10-12/h1-6,9,12H,7-8,10H2,(H-,19,24,25)/q-1/b16-9+/t12-/m0/s1

Potential Energy
Epot(MMFF94)=45.9196 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 483.59 g/mol
• logS: -7.09748
• SlogP: 2.3065
• Reactive groups: 0

Topological Properties

• Globularity: 0.0568104
• Sterimol/B1: 3.58999
• Sterimol/B2: 4.3981
• Sterimol/B3: 5.61022
• Sterimol/B4: 6.9809
• Sterimol/L: 16.7284

Surface and Volume Properties

• Accessible surface: 677.208
• Positive charged surface: 255.794
• Negative charged surface: 421.414
• Volume: 380.75
• Hydrophobic surface: 370.822
• Hydrophilic surface: 306.386

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 3
• 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