OTAVA-ZINC00675159

MMsINC code: MMs02556066

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₅S
• SMILES: S(=O)(=O)(N1CCc2c1cccc2)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
• InChI: InChI=1/C22H24N2O5S/c25-21(18-6-2-3-7-19(18)22(26)27)23-16-9-11-17(12-10-16)30(28,29)24-14-13-15-5-1-4-8-20(15)24/h1,4-5,8-12,18-19H,2-3,6-7,13-14H2,(H,23,25)(H,26,27)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=89.119 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.509 g/mol
• logS: -4.59988
• SlogP: 3.26747
• Reactive groups: 0

Topological Properties

• Globularity: 0.141372
• Sterimol/B1: 2.41825
• Sterimol/B2: 3.89406
• Sterimol/B3: 4.97569
• Sterimol/B4: 7.53013
• Sterimol/L: 15.7948

Surface and Volume Properties

• Accessible surface: 660.51
• Positive charged surface: 406.712
• Negative charged surface: 253.798
• Volume: 386.25
• Hydrophobic surface: 509.408
• Hydrophilic surface: 151.102

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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