IBS-ZINC05354213

MMsINC code: MMs01944338

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₃S
• SMILES: S(CCC(NC(=O)CCCc1c2c([nH]c1)cccc2)C(O)=O)C
• InChI: InChI=1/C17H22N2O3S/c1-23-10-9-15(17(21)22)19-16(20)8-4-5-12-11-18-14-7-3-2-6-13(12)14/h2-3,6-7,11,15,18H,4-5,8-10H2,1H3,(H,19,20)(H,21,22)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=43.1883 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.44 g/mol
• logS: -3.15556
• SlogP: 2.81307
• Reactive groups: 0

Topological Properties

• Globularity: 0.0553606
• Sterimol/B1: 2.05499
• Sterimol/B2: 3.29489
• Sterimol/B3: 3.98232
• Sterimol/B4: 8.87536
• Sterimol/L: 17.3338

Surface and Volume Properties

• Accessible surface: 630.005
• Positive charged surface: 385.102
• Negative charged surface: 240.874
• Volume: 321.875
• Hydrophobic surface: 419.87
• Hydrophilic surface: 210.135

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