PUBCHEM-ZINC02029556

MMsINC code: MMs02858640

• 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)=121.355 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: 0.0460794
• Sterimol/B1: 2.30166
• Sterimol/B2: 3.09512
• Sterimol/B3: 4.93201
• Sterimol/B4: 4.99645
• Sterimol/L: 18.0358

Surface and Volume Properties

• Accessible surface: 566.934
• Positive charged surface: 295.074
• Negative charged surface: 247.522
• Volume: 291.875
• Hydrophobic surface: 239.056
• Hydrophilic surface: 327.878

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