CHEMBLOCK-ZINC00870306

MMsINC code: MMs00509428

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₅S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C1CC(C)=C(CC1C(O)=O)C
• InChI: InChI=1/C18H24N2O5S/c1-11-9-15(16(18(22)23)10-12(11)2)17(21)20-8-7-13-3-5-14(6-4-13)26(19,24)25/h3-6,15-16H,7-10H2,1-2H3,(H,20,21)(H,22,23)(H2,19,24,25)/t15-,16+/m0/s1

Potential Energy
Epot(MMFF94)=30.435 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.465 g/mol
• logS: -2.40719
• SlogP: 1.43987
• Reactive groups: 0

Topological Properties

• Globularity: 0.0878547
• Sterimol/B1: 2.21556
• Sterimol/B2: 3.29491
• Sterimol/B3: 4.70693
• Sterimol/B4: 8.26283
• Sterimol/L: 17.9675

Surface and Volume Properties

• Accessible surface: 631.042
• Positive charged surface: 399.363
• Negative charged surface: 231.68
• Volume: 345
• Hydrophobic surface: 398.563
• Hydrophilic surface: 232.479

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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