ENAMINE-ZINC03438807

MMsINC code: MMs01442634

• Type: Neutral
• Formula: C₂₂H₂₇N₄O₃S+
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NC(C(C)C)c1[nH+]c2c([nH]1)cccc2
• InChI: InChI=1/C22H26N4O3S/c1-15(2)20(21-23-18-10-3-4-11-19(18)24-21)25-22(27)16-8-7-9-17(14-16)30(28,29)26-12-5-6-13-26/h3-4,7-11,14-15,20H,5-6,12-13H2,1-2H3,(H,23,24)(H,25,27)/p+1/t20-/m0/s1

Potential Energy
Epot(MMFF94)=40.9023 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.549 g/mol
• logS: -4.72273
• SlogP: 2.9891
• Reactive groups: 0

Topological Properties

• Globularity: 0.113291
• Sterimol/B1: 3.15979
• Sterimol/B2: 4.07915
• Sterimol/B3: 5.56607
• Sterimol/B4: 8.57345
• Sterimol/L: 17.4694

Surface and Volume Properties

• Accessible surface: 714.374
• Positive charged surface: 450.897
• Negative charged surface: 263.476
• Volume: 405.125
• Hydrophobic surface: 540.689
• Hydrophilic surface: 173.685

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: 1