NCID-ZINC01576195

MMsINC code: MMs02234807

• Type: Neutral
• Formula: C₁₅H₂₀N₂O₄S
• SMILES: S(CCC(NC(=O)C(NC=O)Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C15H20N2O4S/c1-22-8-7-12(15(20)21)17-14(19)13(16-10-18)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=75.668 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.401 g/mol
• logS: -2.85082
• SlogP: 0.66617
• Reactive groups: 0

Topological Properties

• Globularity: 0.125782
• Sterimol/B1: 2.19459
• Sterimol/B2: 3.9459
• Sterimol/B3: 4.25611
• Sterimol/B4: 8.55915
• Sterimol/L: 15.3828

Surface and Volume Properties

• Accessible surface: 579.999
• Positive charged surface: 353.175
• Negative charged surface: 226.824
• Volume: 303.5
• Hydrophobic surface: 373.471
• Hydrophilic surface: 206.528

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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