PUBCHEM-ZINC05455253

MMsINC code: MMs03274333

• Type: Neutral
• Formula: C₁₃H₁₈N₂O₄S₂
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)CSCC=C
• InChI: InChI=1/C13H18N2O4S2/c1-4-5-20-6-7(16)14-8-10(17)15-9(12(18)19)13(2,3)21-11(8)15/h4,8-9,11H,1,5-6H2,2-3H3,(H,14,16)(H,18,19)/t8-,9+,11+/m1/s1

Potential Energy
Epot(MMFF94)=141.646 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 330.429 g/mol
• logS: -3.13835
• SlogP: 0.5373
• Reactive groups: 0

Topological Properties

• Globularity: 0.0579504
• Sterimol/B1: 2.44115
• Sterimol/B2: 3.86853
• Sterimol/B3: 4.5515
• Sterimol/B4: 4.88604
• Sterimol/L: 17.6798

Surface and Volume Properties

• Accessible surface: 552.747
• Positive charged surface: 299.673
• Negative charged surface: 231.059
• Volume: 287.375
• Hydrophobic surface: 235.896
• Hydrophilic surface: 316.851

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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