ENAMINE-ZINC03308025

MMsINC code: MMs01362272

• Type: Neutral
• Formula: C₁₉H₂₁NO₄S₂
• SMILES: S(C1CCCCC1NS(=O)(=O)c1ccccc1)c1ccccc1C(O)=O
• InChI: InChI=1/C19H21NO4S2/c21-19(22)15-10-4-6-12-17(15)25-18-13-7-5-11-16(18)20-26(23,24)14-8-2-1-3-9-14/h1-4,6,8-10,12,16,18,20H,5,7,11,13H2,(H,21,22)/t16-,18-/m1/s1

Potential Energy
Epot(MMFF94)=73.5792 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.512 g/mol
• logS: -4.96392
• SlogP: 3.7666
• Reactive groups: 0

Topological Properties

• Globularity: 0.0855011
• Sterimol/B1: 3.52661
• Sterimol/B2: 3.73737
• Sterimol/B3: 5.00967
• Sterimol/B4: 5.34226
• Sterimol/L: 16.8763

Surface and Volume Properties

• Accessible surface: 604.737
• Positive charged surface: 342.196
• Negative charged surface: 262.542
• Volume: 347.5
• Hydrophobic surface: 432.223
• Hydrophilic surface: 172.514

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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