PUBCHEM-ZINC03873901

MMsINC code: MMs03082095

• Type: Neutral
• Formula: C₁₉H₁₉N₅O₄S₂
• SMILES: s1c2c(nccc2)cc1S(=O)(=O)NC1CCN(Cc2cc(ccc2O)C(N)=N)C1=O
• InChI: InChI=1/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=68.3669 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 445.524 g/mol
• logS: -4.02123
• SlogP: 1.63177
• Reactive groups: 0

Topological Properties

• Globularity: 0.204808
• Sterimol/B1: 3.07607
• Sterimol/B2: 5.75208
• Sterimol/B3: 6.12115
• Sterimol/B4: 7.52129
• Sterimol/L: 13.3295

Surface and Volume Properties

• Accessible surface: 613.197
• Positive charged surface: 359.002
• Negative charged surface: 254.196
• Volume: 376.25
• Hydrophobic surface: 373.632
• Hydrophilic surface: 239.565

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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