IBS-ZINC05363771

MMsINC code: MMs01944582

• Type: Neutral
• Formula: C₁₅H₁₈N₂O₃S
• SMILES: SCC(NC(=O)CCCc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C15H18N2O3S/c18-14(17-13(9-21)15(19)20)7-3-4-10-8-16-12-6-2-1-5-11(10)12/h1-2,5-6,8,13,16,21H,3-4,7,9H2,(H,17,18)(H,19,20)/t13-/m1/s1

Potential Energy
Epot(MMFF94)=43.8076 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.386 g/mol
• logS: -2.95037
• SlogP: 1.98977
• Reactive groups: 1

Topological Properties

• Globularity: 0.0617446
• Sterimol/B1: 2.62696
• Sterimol/B2: 3.24377
• Sterimol/B3: 3.96064
• Sterimol/B4: 6.76036
• Sterimol/L: 16.0182

Surface and Volume Properties

• Accessible surface: 568.131
• Positive charged surface: 338.609
• Negative charged surface: 224.802
• Volume: 285.75
• Hydrophobic surface: 351.116
• Hydrophilic surface: 217.015

Pharmacophoric Properties

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