PUBCHEM-ZINC00491092

MMsINC code: MMs02692361

• Type: Neutral
• Formula: C₁₅H₁₆N₄O₂S
• SMILES: S=C(NC)N1C(c2nc[nH]c2CC1C(O)=O)c1ccccc1
• InChI: InChI=1/C15H16N4O2S/c1-16-15(22)19-11(14(20)21)7-10-12(18-8-17-10)13(19)9-5-3-2-4-6-9/h2-6,8,11,13H,7H2,1H3,(H,16,22)(H,17,18)(H,20,21)/t11-,13+/m0/s1

Potential Energy
Epot(MMFF94)=194.667 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.385 g/mol
• logS: -3.57749
• SlogP: 1.41017
• Reactive groups: 0

Topological Properties

• Globularity: 0.455254
• Sterimol/B1: 2.78687
• Sterimol/B2: 4.0058
• Sterimol/B3: 5.95338
• Sterimol/B4: 7.22165
• Sterimol/L: 10.7051

Surface and Volume Properties

• Accessible surface: 504.611
• Positive charged surface: 343.919
• Negative charged surface: 160.692
• Volume: 281.875
• Hydrophobic surface: 348.086
• Hydrophilic surface: 156.525

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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