AURORAFEINCHEMIE-ZINC06739145

MMsINC code: MMs00480584

• Type: Neutral
• Formula: C₁₇H₂₃N₃O₃S₂
• SMILES: S1C2C(N=C1Nc1ccc(cc1)CC(=O)NC(CC)C)CS(=O)(=O)C2
• InChI: InChI=1/C17H23N3O3S2/c1-3-11(2)18-16(21)8-12-4-6-13(7-5-12)19-17-20-14-9-25(22,23)10-15(14)24-17/h4-7,11,14-15H,3,8-10H2,1-2H3,(H,18,21)(H,19,20)/t11-,14+,15+/m0/s1

Potential Energy
Epot(MMFF94)=68.7753 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.521 g/mol
• logS: -4.20222
• SlogP: 1.82407
• Reactive groups: 0

Topological Properties

• Globularity: 0.0327993
• Sterimol/B1: 2.1811
• Sterimol/B2: 2.84328
• Sterimol/B3: 4.12408
• Sterimol/B4: 7.16681
• Sterimol/L: 19.665

Surface and Volume Properties

• Accessible surface: 640.146
• Positive charged surface: 393.1
• Negative charged surface: 247.045
• Volume: 343.875
• Hydrophobic surface: 419.407
• Hydrophilic surface: 220.739

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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