ENAMINE-ZINC03453776

MMsINC code: MMs01452499

• Type: Neutral
• Formula: C₂₅H₂₅N₄O₃S+
• SMILES: S(=O)(=O)(N1CCCC1C(=O)Nc1ccc(cc1)-c1[nH+]c2c([nH]1)cccc2)c1ccc(cc1)C
• InChI: InChI=1/C25H24N4O3S/c1-17-8-14-20(15-9-17)33(31,32)29-16-4-7-23(29)25(30)26-19-12-10-18(11-13-19)24-27-21-5-2-3-6-22(21)28-24/h2-3,5-6,8-15,23H,4,7,16H2,1H3,(H,26,30)(H,27,28)/p+1/t23-/m0/s1

Potential Energy
Epot(MMFF94)=67.9427 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 461.566 g/mol
• logS: -7.40214
• SlogP: 3.74922
• Reactive groups: 0

Topological Properties

• Globularity: 0.0358592
• Sterimol/B1: 2.17325
• Sterimol/B2: 3.87067
• Sterimol/B3: 4.81426
• Sterimol/B4: 8.35024
• Sterimol/L: 22.5366

Surface and Volume Properties

• Accessible surface: 747.278
• Positive charged surface: 442.243
• Negative charged surface: 305.036
• Volume: 431.25
• Hydrophobic surface: 595.458
• Hydrophilic surface: 151.82

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 2
• 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: 0