AURORAFEINCHEMIE-ZINC06780035

MMsINC code: MMs00481686

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₄S
• SMILES: S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NC1CCCC1)C
• InChI: InChI=1/C18H24N2O4S/c1-25(23,24)11-10-16(17(21)19-14-7-3-4-8-14)20-12-13-6-2-5-9-15(13)18(20)22/h2,5-6,9,14,16H,3-4,7-8,10-12H2,1H3,(H,19,21)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=69.9203 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 364.466 g/mol
• logS: -2.98885
• SlogP: 1.7709
• Reactive groups: 0

Topological Properties

• Globularity: 0.104589
• Sterimol/B1: 2.46217
• Sterimol/B2: 3.43912
• Sterimol/B3: 4.39243
• Sterimol/B4: 9.8549
• Sterimol/L: 15.6751

Surface and Volume Properties

• Accessible surface: 623.095
• Positive charged surface: 382.53
• Negative charged surface: 240.566
• Volume: 339
• Hydrophobic surface: 506.716
• Hydrophilic surface: 116.379

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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