PUBCHEM-ZINC02548255

MMsINC code: MMs02899127

• Type: Neutral
• Formula: C₁₄H₁₅N₃O₄S
• SMILES: S(CCC(Nc1ncnc2c1c(ccc2)C(O)=O)C(O)=O)C
• InChI: InChI=1/C14H15N3O4S/c1-22-6-5-10(14(20)21)17-12-11-8(13(18)19)3-2-4-9(11)15-7-16-12/h2-4,7,10H,5-6H2,1H3,(H,18,19)(H,20,21)(H,15,16,17)/t10-/m1/s1

Potential Energy
Epot(MMFF94)=69.3451 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 321.357 g/mol
• logS: -3.40103
• SlogP: 1.9462
• Reactive groups: 0

Topological Properties

• Globularity: 0.221417
• Sterimol/B1: 2.143
• Sterimol/B2: 3.34229
• Sterimol/B3: 5.59557
• Sterimol/B4: 8.31598
• Sterimol/L: 13.7678

Surface and Volume Properties

• Accessible surface: 527.417
• Positive charged surface: 310.509
• Negative charged surface: 211.78
• Volume: 279.5
• Hydrophobic surface: 283.133
• Hydrophilic surface: 244.284

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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