PUBCHEM-ZINC06473044

MMsINC code: MMs03753310

• Type: Neutral
• Formula: C₁₄H₁₇N₃O₅S₂
• SMILES: S1CC(CN)C(=NC1C(NC(=O)Cc1sccc1)C(O)=O)C(O)=O
• InChI: InChI=1/C14H17N3O5S2/c15-5-7-6-24-12(17-10(7)13(19)20)11(14(21)22)16-9(18)4-8-2-1-3-23-8/h1-3,7,11-12H,4-6,15H2,(H,16,18)(H,19,20)(H,21,22)/t7-,11+,12+/m1/s1

Potential Energy
Epot(MMFF94)=99.0526 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.438 g/mol
• logS: -2.28624
• SlogP: 0.03337
• Reactive groups: 0

Topological Properties

• Globularity: 0.0826683
• Sterimol/B1: 4.00745
• Sterimol/B2: 4.43599
• Sterimol/B3: 4.64592
• Sterimol/B4: 4.7847
• Sterimol/L: 17.214

Surface and Volume Properties

• Accessible surface: 581.47
• Positive charged surface: 354.758
• Negative charged surface: 226.712
• Volume: 311.375
• Hydrophobic surface: 315.524
• Hydrophilic surface: 265.946

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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