PUBCHEM-ZINC04132212

MMsINC code: MMs03093485

• Type: Neutral
• Formula: C₁₈H₁₇N₃O₄S
• SMILES: S(=O)(=O)(N)c1cc2C3C(CC=C3)C(Nc2cc1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C18H17N3O4S/c19-26(24,25)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(7-5-11)21(22)23/h1-2,4-10,14-15,18,20H,3H2,(H2,19,24,25)/t14-,15+,18+/m0/s1

Potential Energy
Epot(MMFF94)=96.4321 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.417 g/mol
• logS: -4.63742
• SlogP: 3.1642
• Reactive groups: 0

Topological Properties

• Globularity: 0.156269
• Sterimol/B1: 3.43262
• Sterimol/B2: 4.16097
• Sterimol/B3: 5.00923
• Sterimol/B4: 5.72109
• Sterimol/L: 16.4628

Surface and Volume Properties

• Accessible surface: 546.826
• Positive charged surface: 285.908
• Negative charged surface: 260.918
• Volume: 313.5
• Hydrophobic surface: 294.59
• Hydrophilic surface: 252.236

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1