PUBCHEM-ZINC03780837

MMsINC code: MMs03075884

• Type: Neutral
• Formula: C₁₅H₂₁N₃O₄S
• SMILES: S(C=1CC2N(C(=O)C2C(O)C)C=1C(O)=O)C1CCN(C1)C(=N)C
• InChI: InChI=1/C15H21N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7,9-10,12,16,19H,3-6H2,1-2H3,(H,21,22)/b16-8-/t7-,9+,10-,12-/m1/s1

Potential Energy
Epot(MMFF94)=120.889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.416 g/mol
• logS: -1.96782
• SlogP: 0.69877
• Reactive groups: 1

Topological Properties

• Globularity: 0.118729
• Sterimol/B1: 2.22502
• Sterimol/B2: 3.12044
• Sterimol/B3: 5.05732
• Sterimol/B4: 7.8096
• Sterimol/L: 14.9145

Surface and Volume Properties

• Accessible surface: 561.735
• Positive charged surface: 350.262
• Negative charged surface: 189.046
• Volume: 307.875
• Hydrophobic surface: 289.505
• Hydrophilic surface: 272.23

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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