NCID-ZINC04742519

MMsINC code: MMs02399119

• Type: Neutral
• Formula: C₁₃H₁₉N₃O₅S₂
• SMILES: S(=O)(CC(NC(=O)\C=C\C=1C(=O)NC(=O)NC=1C)CO)CSC
• InChI: InChI=1/C13H19N3O5S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-23(21)7-22-2/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+/m0/s1

Potential Energy
Epot(MMFF94)=36.4952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.443 g/mol
• logS: -2.16268
• SlogP: -0.7977
• Reactive groups: 0

Topological Properties

• Globularity: 0.100114
• Sterimol/B1: 2.21715
• Sterimol/B2: 5.433
• Sterimol/B3: 5.66158
• Sterimol/B4: 6.13566
• Sterimol/L: 17.162

Surface and Volume Properties

• Accessible surface: 602.241
• Positive charged surface: 365.595
• Negative charged surface: 236.646
• Volume: 308.25
• Hydrophobic surface: 303.951
• Hydrophilic surface: 298.29

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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