PUBCHEM-ZINC06036955

MMsINC code: MMs03506924

• Type: Neutral
• Formula: C₁₅H₂₁N₃O₅S₂
• SMILES: S1C2N(C(=O)C2C(O)C)C(C(O)=O)=C1SC1CC(NC1)C(=O)N(C)C
• InChI: InChI=1/C15H21N3O5S2/c1-6(19)9-12(21)18-10(14(22)23)15(25-13(9)18)24-7-4-8(16-5-7)11(20)17(2)3/h6-9,13,16,19H,4-5H2,1-3H3,(H,22,23)/t6-,7+,8+,9+,13-/m1/s1

Potential Energy
Epot(MMFF94)=145.009 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 387.481 g/mol
• logS: -2.57329
• SlogP: -0.2959
• Reactive groups: 0

Topological Properties

• Globularity: 0.0534512
• Sterimol/B1: 2.7077
• Sterimol/B2: 3.01835
• Sterimol/B3: 4.56875
• Sterimol/B4: 7.38225
• Sterimol/L: 18.2518

Surface and Volume Properties

• Accessible surface: 603.304
• Positive charged surface: 398.844
• Negative charged surface: 177.764
• Volume: 333.375
• Hydrophobic surface: 310.71
• Hydrophilic surface: 292.594

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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