PUBCHEM-ZINC02949214

MMsINC code: MMs02965018

• Type: Neutral
• Formula: C₁₉H₁₉N₃O₇S
• SMILES: S(CCC(NC(=O)/C(/NC(=O)c1occc1)=C\c1ccc([N+](=O)[O-])cc1)C(O)=O)C
• InChI: InChI=1/C19H19N3O7S/c1-30-10-8-14(19(25)26)20-17(23)15(21-18(24)16-3-2-9-29-16)11-12-4-6-13(7-5-12)22(27)28/h2-7,9,11,14H,8,10H2,1H3,(H,20,23)(H,21,24)(H,25,26)/b15-11-/t14-/m0/s1

Potential Energy
Epot(MMFF94)=126.716 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 433.441 g/mol
• logS: -5.77414
• SlogP: 2.2812
• Reactive groups: 0

Topological Properties

• Globularity: 0.196605
• Sterimol/B1: 1.969
• Sterimol/B2: 5.69145
• Sterimol/B3: 6.22108
• Sterimol/B4: 8.63414
• Sterimol/L: 17.1681

Surface and Volume Properties

• Accessible surface: 689.486
• Positive charged surface: 325.366
• Negative charged surface: 364.12
• Volume: 375.25
• Hydrophobic surface: 430.633
• Hydrophilic surface: 258.853

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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